MMsINC Database Search


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MMsINC code: MMs01483740

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C17H14ClNO4/c1-11(20)13-3-2-4-15(9-13)19-16(21)10-23-17(22)12-5-7-14(18)8-6-12/h2-9H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4038 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -4.8096	SlogP: 3.3381	Reactive groups: 0

Topological Properties
Globularity: 0.016229	Sterimol/B1: 2.52054	Sterimol/B2: 2.52577	Sterimol/B3: 3.13894
Sterimol/B4: 7.18865	Sterimol/L: 17.8084

Surface and Volume Properties
Accessible surface: 583.954	Positive charged surface: 292.679	Negative charged surface: 291.275	Volume: 295.75
Hydrophobic surface: 458.294	Hydrophilic surface: 125.66

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.