MMsINC Database Search


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MMsINC code: MMs00017927

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O1c2cc(ccc2OC1)CC(C=O)C

InChI:

InChI=1/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3975 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.49125	SlogP: 1.79277	Reactive groups: 1

Topological Properties
Globularity: 0.0812115	Sterimol/B1: 2.38745	Sterimol/B2: 3.14547	Sterimol/B3: 4.00424
Sterimol/B4: 4.66269	Sterimol/L: 12.5178

Surface and Volume Properties
Accessible surface: 386.422	Positive charged surface: 253.138	Negative charged surface: 133.284	Volume: 185.25
Hydrophobic surface: 256.193	Hydrophilic surface: 130.229

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.