MMsINC Database Search


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MMsINC code: MMs01480454

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1ccccc1C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C17H14ClNO4/c1-11(20)12-6-3-5-9-15(12)19-16(21)10-23-17(22)13-7-2-4-8-14(13)18/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)=93.7439 kcal/mol

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

Topological Properties
Globularity: 0.0244242	Sterimol/B1: 2.44049	Sterimol/B2: 2.72159	Sterimol/B3: 4.02584
Sterimol/B4: 7.14624	Sterimol/L: 17.0487

Surface and Volume Properties
Accessible surface: 568.057	Positive charged surface: 299.155	Negative charged surface: 268.902	Volume: 297.625
Hydrophobic surface: 473.227	Hydrophilic surface: 94.83

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.