MMsINC Database Search


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MMsINC code: MMs02127076

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(C)c1c2c3c(ccc2)C(=O)CCc3cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3706 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.68384	SlogP: 2.97727	Reactive groups: 0

Topological Properties
Globularity: 0.0329323	Sterimol/B1: 2.87344	Sterimol/B2: 2.93982	Sterimol/B3: 4.28742
Sterimol/B4: 5.75722	Sterimol/L: 12.4526

Surface and Volume Properties
Accessible surface: 405.735	Positive charged surface: 257.08	Negative charged surface: 138.397	Volume: 206.5
Hydrophobic surface: 360.063	Hydrophilic surface: 45.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.