MMsINC Database Search


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MMsINC code: MMs00729393

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1c2c(C(=CC1=O)CCCC)c(O)cc(O)c2

InChI:

InChI=1/C13H14O4/c1-2-3-4-8-5-12(16)17-11-7-9(14)6-10(15)13(8)11/h5-7,14-15H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6131 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.92316	SlogP: 2.5904	Reactive groups: 0

Topological Properties
Globularity: 0.0865274	Sterimol/B1: 2.16095	Sterimol/B2: 3.55016	Sterimol/B3: 4.0478
Sterimol/B4: 6.85811	Sterimol/L: 12.9153

Surface and Volume Properties
Accessible surface: 446.682	Positive charged surface: 281.4	Negative charged surface: 165.282	Volume: 219.125
Hydrophobic surface: 277.355	Hydrophilic surface: 169.327

Pharmacophoric Properties
Hydrogen bond donors: 2	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.