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NCID-ZINC01655951

MMsINC code: MMs02294485

Type: Ionized
Formula: C₁₈H₁₆Cl₂NO₅-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C

InChI:

InChI=1/C18H17Cl2NO5/c1-10(26-16-7-4-12(19)9-14(16)20)17(23)21-15(18(24)25)8-11-2-5-13(22)6-3-11/h2-7,9-10,15,22H,8H2,1H3,(H,21,23)(H,24,25)/p-1/t10-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5606 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.234 g/mol	logS: -5.12733	SlogP: 1.94367	Reactive groups: 0

Topological Properties
Globularity: 0.147985	Sterimol/B1: 2.16001	Sterimol/B2: 2.63922	Sterimol/B3: 5.15644
Sterimol/B4: 9.60235	Sterimol/L: 14.9479

Surface and Volume Properties
Accessible surface: 578.284	Positive charged surface: 255.251	Negative charged surface: 323.033	Volume: 341.875
Hydrophobic surface: 410.16	Hydrophilic surface: 168.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02294484
NCID-ZINC01655951