MMsINC Database Search


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MMsINC code: MMs00079777

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(NC(=O)COc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-12(2)13-3-9-16(10-4-13)21-11-17(20)19-15-7-5-14(18)6-8-15/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4643 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.67034	SlogP: 4.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0263124	Sterimol/B1: 2.4861	Sterimol/B2: 2.99953	Sterimol/B3: 4.59984
Sterimol/B4: 5.13732	Sterimol/L: 19.551

Surface and Volume Properties
Accessible surface: 574.584	Positive charged surface: 316.477	Negative charged surface: 258.107	Volume: 294.125
Hydrophobic surface: 479.383	Hydrophilic surface: 95.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.