MMsINC Database Search


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MMsINC code: MMs00635995

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(C=O)c(OCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C16H14ClNO3/c1-11-2-5-14(6-3-11)18-16(20)10-21-15-7-4-13(17)8-12(15)9-19/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2833 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.64601	SlogP: 3.47842	Reactive groups: 1

Topological Properties
Globularity: 0.0139006	Sterimol/B1: 2.62651	Sterimol/B2: 2.65107	Sterimol/B3: 4.38909
Sterimol/B4: 4.70603	Sterimol/L: 18.4884

Surface and Volume Properties
Accessible surface: 549.101	Positive charged surface: 292.213	Negative charged surface: 256.888	Volume: 280
Hydrophobic surface: 438.329	Hydrophilic surface: 110.772

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.