MMsINC Database Search


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MMsINC code: MMs01706012

Type: Ionized
Formula: C₁₈H₁₇ClNO₅-

SMILES:

Clc1ccccc1C(=O)Nc1cc(OCC)c(OCC)cc1C(=O)[O-]

InChI:

InChI=1/C18H18ClNO5/c1-3-24-15-9-12(18(22)23)14(10-16(15)25-4-2)20-17(21)11-7-5-6-8-13(11)19/h5-10H,3-4H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9496 kcal/mol

Physical Properties
Molecular Weight: 362.789 g/mol	logS: -5.07419	SlogP: 2.7532	Reactive groups: 0

Topological Properties
Globularity: 0.0349865	Sterimol/B1: 3.39402	Sterimol/B2: 4.05314	Sterimol/B3: 4.12307
Sterimol/B4: 8.22596	Sterimol/L: 17.2474

Surface and Volume Properties
Accessible surface: 623.837	Positive charged surface: 351.809	Negative charged surface: 272.028	Volume: 326.25
Hydrophobic surface: 473.961	Hydrophilic surface: 149.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01706011
ENAMINE-ZINC06850829