MMsINC Database Search


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MMsINC code: MMs03296026

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

Oc1c(cc(cc1C=O)C=O)C(C)(C)C

InChI:

InChI=1/C12H14O3/c1-12(2,3)10-5-8(6-13)4-9(7-14)11(10)15/h4-7,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.284 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.74128	SlogP: 2.3147	Reactive groups: 1

Topological Properties
Globularity: 0.137606	Sterimol/B1: 3.38393	Sterimol/B2: 3.57043	Sterimol/B3: 3.67573
Sterimol/B4: 6.41181	Sterimol/L: 10.4184

Surface and Volume Properties
Accessible surface: 403.229	Positive charged surface: 256.115	Negative charged surface: 147.114	Volume: 203.75
Hydrophobic surface: 204.646	Hydrophilic surface: 198.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.