MMsINC Database Search


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MMsINC code: MMs00657183

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccccc1CNC(=O)C(Oc1ccccc1C)C

InChI:

InChI=1/C17H18ClNO2/c1-12-7-3-6-10-16(12)21-13(2)17(20)19-11-14-8-4-5-9-15(14)18/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6372 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.5977	SlogP: 3.99852	Reactive groups: 0

Topological Properties
Globularity: 0.0752482	Sterimol/B1: 1.969	Sterimol/B2: 4.04233	Sterimol/B3: 4.43888
Sterimol/B4: 6.75499	Sterimol/L: 16.702

Surface and Volume Properties
Accessible surface: 555.726	Positive charged surface: 303.233	Negative charged surface: 252.493	Volume: 295.125
Hydrophobic surface: 490.836	Hydrophilic surface: 64.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.