MMsINC Database Search


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MMsINC code: MMs01733121

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1cc(c2cc(O)ccc12)C(=O)C1CC1

InChI:

InChI=1/C12H10O3/c13-8-3-4-11-9(5-8)10(6-15-11)12(14)7-1-2-7/h3-7,13H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0799 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.08203	SlogP: 2.7311	Reactive groups: 0

Topological Properties
Globularity: 0.0342639	Sterimol/B1: 2.62208	Sterimol/B2: 2.94765	Sterimol/B3: 3.99441
Sterimol/B4: 4.15633	Sterimol/L: 12.7176

Surface and Volume Properties
Accessible surface: 405.533	Positive charged surface: 214.822	Negative charged surface: 184.624	Volume: 191.75
Hydrophobic surface: 272.074	Hydrophilic surface: 133.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.