MMsINC Database Search


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MMsINC code: MMs00645385

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)COc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-11-4-6-15(9-12(11)2)21-10-17(20)19-16-7-5-14(18)8-13(16)3/h4-9H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0464 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.27429	SlogP: 4.28276	Reactive groups: 0

Topological Properties
Globularity: 0.0140055	Sterimol/B1: 2.39413	Sterimol/B2: 3.20196	Sterimol/B3: 3.20688
Sterimol/B4: 5.55887	Sterimol/L: 18.3334

Surface and Volume Properties
Accessible surface: 575.136	Positive charged surface: 307.353	Negative charged surface: 267.783	Volume: 292.5
Hydrophobic surface: 528.416	Hydrophilic surface: 46.72

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.