MMsINC Database Search


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MMsINC code: MMs02709237

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(OC(C(=O)NCCc2ccccc2)C)ccc1

InChI:

InChI=1/C17H18ClNO2/c1-13(21-16-9-5-8-15(18)12-16)17(20)19-11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8703 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.4987	SlogP: 3.46617	Reactive groups: 0

Topological Properties
Globularity: 0.0502296	Sterimol/B1: 2.04438	Sterimol/B2: 2.9111	Sterimol/B3: 4.1367
Sterimol/B4: 6.20894	Sterimol/L: 18.9087

Surface and Volume Properties
Accessible surface: 577.885	Positive charged surface: 305.39	Negative charged surface: 272.495	Volume: 295
Hydrophobic surface: 508.17	Hydrophilic surface: 69.715

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

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.