MMsINC Database Search


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MMsINC code: MMs00446686

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(C)c1C

InChI:

InChI=1/C18H16ClNO2/c1-11-12(2)20(17-9-8-15(22-3)10-16(11)17)18(21)13-4-6-14(19)7-5-13/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4586 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -4.98253	SlogP: 4.60864	Reactive groups: 0

Topological Properties
Globularity: 0.124343	Sterimol/B1: 2.09335	Sterimol/B2: 3.43907	Sterimol/B3: 4.98789
Sterimol/B4: 8.49492	Sterimol/L: 14.8966

Surface and Volume Properties
Accessible surface: 548.464	Positive charged surface: 290.639	Negative charged surface: 253.402	Volume: 298.625
Hydrophobic surface: 507.861	Hydrophilic surface: 40.603

Pharmacophoric Properties
Hydrogen bond donors: 0	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.