MMsINC Database Search


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MMsINC code: MMs01246122

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cccc(NC(=O)COC(=O)c2ccc(OC)cc2)c1C

InChI:

InChI=1/C17H16ClNO4/c1-11-14(18)4-3-5-15(11)19-16(20)10-23-17(21)12-6-8-13(22-2)9-7-12/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7015 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.70818	SlogP: 3.45252	Reactive groups: 0

Topological Properties
Globularity: 0.0171158	Sterimol/B1: 2.47127	Sterimol/B2: 3.03995	Sterimol/B3: 3.61031
Sterimol/B4: 6.50549	Sterimol/L: 19.2782

Surface and Volume Properties
Accessible surface: 584.298	Positive charged surface: 338.992	Negative charged surface: 245.306	Volume: 304
Hydrophobic surface: 499.791	Hydrophilic surface: 84.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.