MMsINC Database Search


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MMsINC code: MMs02891480

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O(C(=O)CCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H16O2/c1-2-3-8-15(16)17-14-10-9-12-6-4-5-7-13(12)11-14/h4-7,9-11H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4461 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -4.84849	SlogP: 3.9354	Reactive groups: 0

Topological Properties
Globularity: 0.0433347	Sterimol/B1: 2.27782	Sterimol/B2: 4.01493	Sterimol/B3: 4.23831
Sterimol/B4: 4.45116	Sterimol/L: 16.6662

Surface and Volume Properties
Accessible surface: 492.067	Positive charged surface: 298.474	Negative charged surface: 182.693	Volume: 236.5
Hydrophobic surface: 435.545	Hydrophilic surface: 56.522

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.