MMsINC Database Search


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MMsINC code: MMs00079904

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1cccc1C(Oc1cc(C)c(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5714 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -4.19835	SlogP: 3.11564	Reactive groups: 0

Topological Properties
Globularity: 0.0445605	Sterimol/B1: 3.13964	Sterimol/B2: 3.21975	Sterimol/B3: 3.31575
Sterimol/B4: 5.01153	Sterimol/L: 14.4465

Surface and Volume Properties
Accessible surface: 442.871	Positive charged surface: 237.155	Negative charged surface: 205.716	Volume: 212.25
Hydrophobic surface: 393.328	Hydrophilic surface: 49.543

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.