MMsINC Database Search


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MMsINC code: MMs00587288

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(NC(=O)CCc2oc(cc2)C2CC2C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-11-10-15(11)16-8-6-14(21-16)7-9-17(20)19-13-4-2-12(18)3-5-13/h2-6,8,11,15H,7,9-10H2,1H3,(H,19,20)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.648 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.91423	SlogP: 4.62767	Reactive groups: 0

Topological Properties
Globularity: 0.0432392	Sterimol/B1: 2.46859	Sterimol/B2: 2.55008	Sterimol/B3: 4.06742
Sterimol/B4: 6.52454	Sterimol/L: 18.1599

Surface and Volume Properties
Accessible surface: 573.146	Positive charged surface: 330.427	Negative charged surface: 242.718	Volume: 295.375
Hydrophobic surface: 509.128	Hydrophilic surface: 64.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.