MMsINC Database Search


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MMsINC code: MMs00591301

Type: Neutral
Formula: C₁₇H₂₂ClNO₂

SMILES:

Clc1cc(C)c(OCC(=O)NCCC=2CCCCC=2)cc1

InChI:

InChI=1/C17H22ClNO2/c1-13-11-15(18)7-8-16(13)21-12-17(20)19-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5424 kcal/mol

Physical Properties
Molecular Weight: 307.821 g/mol	logS: -4.46994	SlogP: 4.03392	Reactive groups: 0

Topological Properties
Globularity: 0.0334162	Sterimol/B1: 2.06027	Sterimol/B2: 3.37423	Sterimol/B3: 3.57028
Sterimol/B4: 6.70659	Sterimol/L: 19.9246

Surface and Volume Properties
Accessible surface: 590.595	Positive charged surface: 375.626	Negative charged surface: 214.969	Volume: 305.25
Hydrophobic surface: 526.154	Hydrophilic surface: 64.441

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.