MMsINC Database Search


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MMsINC code: MMs03281157

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O=C1C(C(C)C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C13H12O3/c1-7(2)10-11(14)8-5-3-4-6-9(8)12(15)13(10)16/h3-7,10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9511 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.58902	SlogP: 1.9069	Reactive groups: 0

Topological Properties
Globularity: 0.138503	Sterimol/B1: 2.50308	Sterimol/B2: 3.95418	Sterimol/B3: 4.2799
Sterimol/B4: 4.71099	Sterimol/L: 11.4155

Surface and Volume Properties
Accessible surface: 397.305	Positive charged surface: 203.951	Negative charged surface: 193.354	Volume: 207.125
Hydrophobic surface: 256.873	Hydrophilic surface: 140.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.