MMsINC Database Search


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MMsINC code: MMs00092638

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

OC(=O)C1CCC(CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H20O2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,20,21)/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0981 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -5.36944	SlogP: 4.712	Reactive groups: 0

Topological Properties
Globularity: 0.0521342	Sterimol/B1: 3.62318	Sterimol/B2: 3.68062	Sterimol/B3: 4.0417
Sterimol/B4: 4.77961	Sterimol/L: 16.2658

Surface and Volume Properties
Accessible surface: 522.974	Positive charged surface: 302.938	Negative charged surface: 208.965	Volume: 286.125
Hydrophobic surface: 446.921	Hydrophilic surface: 76.053

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00092639
ASINEX-ZINC00208602