MMsINC Database Search


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MMsINC code: MMs02311940

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(C)C

InChI:

InChI=1/C16H18O2/c1-12(2)11-18-16(17)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6693 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.43671	SlogP: 3.58147	Reactive groups: 1

Topological Properties
Globularity: 0.0617791	Sterimol/B1: 2.3128	Sterimol/B2: 3.88619	Sterimol/B3: 4.41699
Sterimol/B4: 5.9177	Sterimol/L: 14.7691

Surface and Volume Properties
Accessible surface: 501.493	Positive charged surface: 312.91	Negative charged surface: 179.67	Volume: 253.75
Hydrophobic surface: 435.305	Hydrophilic surface: 66.188

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.