MMsINC Database Search


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MMsINC code: MMs00935294

Type: Neutral
Formula: C₁₈H₁₉ClO₂

SMILES:

Clc1ccc(cc1)C(Oc1ccc(cc1)CCCCC)=O

InChI:

InChI=1/C18H19ClO2/c1-2-3-4-5-14-6-12-17(13-7-14)21-18(20)15-8-10-16(19)11-9-15/h6-13H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4549 kcal/mol

Physical Properties
Molecular Weight: 302.801 g/mol	logS: -6.76803	SlogP: 5.29187	Reactive groups: 0

Topological Properties
Globularity: 0.0322839	Sterimol/B1: 2.77288	Sterimol/B2: 3.60273	Sterimol/B3: 4.06648
Sterimol/B4: 4.27536	Sterimol/L: 20.9724

Surface and Volume Properties
Accessible surface: 591.219	Positive charged surface: 334.662	Negative charged surface: 256.556	Volume: 302.25
Hydrophobic surface: 538.327	Hydrophilic surface: 52.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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.