MMsINC Database Search


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MMsINC code: MMs01569823

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccc(cc1)CCNC(=O)COC(=O)c1cc(OC)ccc1O

InChI:

InChI=1/C18H18ClNO5/c1-24-14-6-7-16(21)15(10-14)18(23)25-11-17(22)20-9-8-12-2-4-13(19)5-3-12/h2-7,10,21H,8-9,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9582 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.19127	SlogP: 2.56987	Reactive groups: 0

Topological Properties
Globularity: 0.0250979	Sterimol/B1: 2.56725	Sterimol/B2: 3.62658	Sterimol/B3: 3.65759
Sterimol/B4: 7.8948	Sterimol/L: 20.1567

Surface and Volume Properties
Accessible surface: 645.435	Positive charged surface: 386.277	Negative charged surface: 259.158	Volume: 327.5
Hydrophobic surface: 509.698	Hydrophilic surface: 135.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.