MMsINC Database Search


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MMsINC code: MMs00501705

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(C(=O)c1c2c3c(CCc3ccc2)cc1)C

InChI:

InChI=1/C14H12O2/c1-16-14(15)12-8-7-10-6-5-9-3-2-4-11(12)13(9)10/h2-4,7-8H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4527 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -4.49029	SlogP: 2.72494	Reactive groups: 0

Topological Properties
Globularity: 0.0194478	Sterimol/B1: 2.38147	Sterimol/B2: 2.3857	Sterimol/B3: 4.62775
Sterimol/B4: 5.40712	Sterimol/L: 12.8225

Surface and Volume Properties
Accessible surface: 423.987	Positive charged surface: 277.111	Negative charged surface: 134.373	Volume: 209.25
Hydrophobic surface: 390.951	Hydrophilic surface: 33.036

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.