MMsINC Database Search


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MMsINC code: MMs02392607

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O1c2cc(ccc2OC1)\C=C/CO

InChI:

InChI=1/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-4,6,11H,5,7H2/b2-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3577 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.61682	SlogP: 1.4208	Reactive groups: 0

Topological Properties
Globularity: 0.0692772	Sterimol/B1: 2.097	Sterimol/B2: 3.23354	Sterimol/B3: 3.77215
Sterimol/B4: 4.64176	Sterimol/L: 11.9831

Surface and Volume Properties
Accessible surface: 368.825	Positive charged surface: 242.376	Negative charged surface: 126.449	Volume: 168.375
Hydrophobic surface: 235.718	Hydrophilic surface: 133.107

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.