MMsINC Database Search


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MMsINC code: MMs02274007

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(O)CO

InChI:

InChI=1/C13H14O3/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7,12,14-15H,8H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0564 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.88162	SlogP: 1.9696	Reactive groups: 0

Topological Properties
Globularity: 0.06372	Sterimol/B1: 2.52573	Sterimol/B2: 2.73414	Sterimol/B3: 3.33242
Sterimol/B4: 7.10255	Sterimol/L: 12.826

Surface and Volume Properties
Accessible surface: 425.218	Positive charged surface: 279.235	Negative charged surface: 135.732	Volume: 211.875
Hydrophobic surface: 327.443	Hydrophilic surface: 97.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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.