MMsINC Database Search


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MMsINC code: MMs02189198

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

Oc1c(cccc1O)C(=O)c1ccc(O)cc1

InChI:

InChI=1/C13H10O4/c14-9-6-4-8(5-7-9)12(16)10-2-1-3-11(15)13(10)17/h1-7,14-15,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3028 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -2.37184	SlogP: 2.0344	Reactive groups: 0

Topological Properties
Globularity: 0.163441	Sterimol/B1: 2.34972	Sterimol/B2: 3.4396	Sterimol/B3: 4.38558
Sterimol/B4: 5.46222	Sterimol/L: 12.6992

Surface and Volume Properties
Accessible surface: 431.777	Positive charged surface: 239.525	Negative charged surface: 192.252	Volume: 210.375
Hydrophobic surface: 260.487	Hydrophilic surface: 171.29

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.