MMsINC Database Search


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MMsINC code: MMs00609013

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

o1c2c(cc(OC)cc2)c(C(=O)C)c1C

InChI:

InChI=1/C12H12O3/c1-7(13)12-8(2)15-11-5-4-9(14-3)6-10(11)12/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5314 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.50625	SlogP: 2.95242	Reactive groups: 0

Topological Properties
Globularity: 0.0420581	Sterimol/B1: 2.82608	Sterimol/B2: 3.1321	Sterimol/B3: 3.32436
Sterimol/B4: 6.11097	Sterimol/L: 12.3557

Surface and Volume Properties
Accessible surface: 418.915	Positive charged surface: 257.259	Negative charged surface: 156.713	Volume: 199.75
Hydrophobic surface: 362.219	Hydrophilic surface: 56.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.