MMsINC Database Search


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MMsINC code: MMs02635913

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O1c2c(ccc(OC(C)=C)c2)C(=CC1=O)C

InChI:

InChI=1/C13H12O3/c1-8(2)15-10-4-5-11-9(3)6-13(14)16-12(11)7-10/h4-7H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1804 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.62939	SlogP: 2.9213	Reactive groups: 1

Topological Properties
Globularity: 0.0632154	Sterimol/B1: 3.27473	Sterimol/B2: 3.5675	Sterimol/B3: 3.60704
Sterimol/B4: 6.23067	Sterimol/L: 12.923

Surface and Volume Properties
Accessible surface: 424.833	Positive charged surface: 228.941	Negative charged surface: 195.892	Volume: 209.5
Hydrophobic surface: 325.97	Hydrophilic surface: 98.863

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.