MMsINC Database Search


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MMsINC code: MMs01262624

Type: Neutral
Formula: C₁₈H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C1(CC1)C(=O)NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3683 kcal/mol

Physical Properties
Molecular Weight: 315.8 g/mol	logS: -4.44655	SlogP: 3.963	Reactive groups: 0

Topological Properties
Globularity: 0.0993722	Sterimol/B1: 3.43533	Sterimol/B2: 4.31013	Sterimol/B3: 4.53309
Sterimol/B4: 6.51704	Sterimol/L: 15.9318

Surface and Volume Properties
Accessible surface: 583.084	Positive charged surface: 331.216	Negative charged surface: 251.868	Volume: 306
Hydrophobic surface: 505.261	Hydrophilic surface: 77.823

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.