MMsINC Database Search


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MMsINC code: MMs01445873

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

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

InChI:

InChI=1/C17H18ClNO2/c1-3-13-4-7-15(8-5-13)19-17(20)11-21-16-9-6-14(18)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9976 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.31559	SlogP: 4.22829	Reactive groups: 0

Topological Properties
Globularity: 0.0210301	Sterimol/B1: 2.36397	Sterimol/B2: 3.86775	Sterimol/B3: 4.30108
Sterimol/B4: 4.37623	Sterimol/L: 19.7049

Surface and Volume Properties
Accessible surface: 575.122	Positive charged surface: 322.144	Negative charged surface: 252.978	Volume: 293.875
Hydrophobic surface: 505.614	Hydrophilic surface: 69.508

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.