MMsINC Database Search


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MMsINC code: MMs02216095

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(NC(Oc2ccc(cc2)CC(C)C)=O)cc1

InChI:

InChI=1/C17H18ClNO2/c1-12(2)11-13-3-9-16(10-4-13)21-17(20)19-15-7-5-14(18)6-8-15/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4476 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -6.14999	SlogP: 5.14937	Reactive groups: 0

Topological Properties
Globularity: 0.0446538	Sterimol/B1: 2.44103	Sterimol/B2: 3.0948	Sterimol/B3: 3.80964
Sterimol/B4: 5.19297	Sterimol/L: 18.8421

Surface and Volume Properties
Accessible surface: 566.678	Positive charged surface: 312.99	Negative charged surface: 253.688	Volume: 291.5
Hydrophobic surface: 474.295	Hydrophilic surface: 92.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.