MMsINC Database Search


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MMsINC code: MMs02187740

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O1c2c(C=CC1(C)C)cc1C=CC(Oc1c2)=O

InChI:

InChI=1/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9832 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -4.10402	SlogP: 2.803	Reactive groups: 0

Topological Properties
Globularity: 0.063481	Sterimol/B1: 2.00099	Sterimol/B2: 3.31572	Sterimol/B3: 4.6135
Sterimol/B4: 4.92883	Sterimol/L: 13.3908

Surface and Volume Properties
Accessible surface: 424.097	Positive charged surface: 247.075	Negative charged surface: 177.022	Volume: 216.875
Hydrophobic surface: 307.133	Hydrophilic surface: 116.964

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.