MMsINC Database Search


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MMsINC code: MMs00608153

Type: Neutral
Formula: C₁₈H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C18H18ClNO2/c1-22-17-9-4-14(5-10-17)6-11-18(21)20-13-12-15-2-7-16(19)8-3-15/h2-11H,12-13H2,1H3,(H,20,21)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9207 kcal/mol

Physical Properties
Molecular Weight: 315.8 g/mol	logS: -4.65087	SlogP: 3.72067	Reactive groups: 0

Topological Properties
Globularity: 0.0256449	Sterimol/B1: 1.969	Sterimol/B2: 3.61776	Sterimol/B3: 3.61949
Sterimol/B4: 6.00096	Sterimol/L: 21.7079

Surface and Volume Properties
Accessible surface: 603.323	Positive charged surface: 338.257	Negative charged surface: 265.066	Volume: 306.25
Hydrophobic surface: 539.638	Hydrophilic surface: 63.685

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.