MMsINC Database Search


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MMsINC code: MMs02100368

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1c2c(cccc2)c(C)c1\C=C\C(OC)=O

InChI:

InChI=1/C13H12O3/c1-9-10-5-3-4-6-12(10)16-11(9)7-8-13(14)15-2/h3-8H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3251 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -4.03115	SlogP: 2.92742	Reactive groups: 0

Topological Properties
Globularity: 0.00852816	Sterimol/B1: 1.969	Sterimol/B2: 2.38431	Sterimol/B3: 2.51153
Sterimol/B4: 7.16886	Sterimol/L: 15.2024

Surface and Volume Properties
Accessible surface: 444.723	Positive charged surface: 273.815	Negative charged surface: 164.981	Volume: 213.75
Hydrophobic surface: 392.696	Hydrophilic surface: 52.027

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.