MMsINC Database Search


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MMsINC code: MMs00715418

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccccc1OCc1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C18H20ClNO2/c1-3-13(2)20-18(21)15-10-8-14(9-11-15)12-22-17-7-5-4-6-16(17)19/h4-11,13H,3,12H2,1-2H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4921 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.93977	SlogP: 4.7137	Reactive groups: 0

Topological Properties
Globularity: 0.0514239	Sterimol/B1: 2.13855	Sterimol/B2: 2.96841	Sterimol/B3: 4.69796
Sterimol/B4: 6.73643	Sterimol/L: 18.5163

Surface and Volume Properties
Accessible surface: 599.674	Positive charged surface: 332.319	Negative charged surface: 267.356	Volume: 310.75
Hydrophobic surface: 520.665	Hydrophilic surface: 79.009

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.