MMsINC Database Search


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MMsINC code: MMs00622793

Type: Neutral
Formula: C₁₅H₂₀ClNO₂

SMILES:

Clc1ccc(OC(C(=O)NC2CCCC2)(C)C)cc1

InChI:

InChI=1/C15H20ClNO2/c1-15(2,14(18)17-12-5-3-4-6-12)19-13-9-7-11(16)8-10-13/h7-10,12H,3-6H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0512 kcal/mol

Physical Properties
Molecular Weight: 281.783 g/mol	logS: -3.95246	SlogP: 3.5562	Reactive groups: 0

Topological Properties
Globularity: 0.0974198	Sterimol/B1: 1.969	Sterimol/B2: 3.8313	Sterimol/B3: 4.81216
Sterimol/B4: 7.35196	Sterimol/L: 14.1874

Surface and Volume Properties
Accessible surface: 510.264	Positive charged surface: 298.888	Negative charged surface: 211.376	Volume: 272.625
Hydrophobic surface: 449.711	Hydrophilic surface: 60.553

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.