MMsINC Database Search


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MMsINC code: MMs02268828

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

O1C(O)(c2c(ccc3c2cccc3)C1=O)C

InChI:

InChI=1/C13H10O3/c1-13(15)11-9-5-3-2-4-8(9)6-7-10(11)12(14)16-13/h2-7,15H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9949 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -3.94752	SlogP: 2.4867	Reactive groups: 0

Topological Properties
Globularity: 0.079812	Sterimol/B1: 2.40976	Sterimol/B2: 2.88124	Sterimol/B3: 4.19191
Sterimol/B4: 6.56436	Sterimol/L: 10.7339

Surface and Volume Properties
Accessible surface: 395.075	Positive charged surface: 203.684	Negative charged surface: 180.862	Volume: 197.625
Hydrophobic surface: 266.61	Hydrophilic surface: 128.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.