MMsINC Database Search


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MMsINC code: MMs02317809

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

Oc1c2c(C(=O)CCC2=O)c(O)c2c1CCCC2

InChI:

InChI=1/C14H14O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h17-18H,1-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6012 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -2.43282	SlogP: 2.13574	Reactive groups: 0

Topological Properties
Globularity: 0.0524558	Sterimol/B1: 2.5243	Sterimol/B2: 3.43879	Sterimol/B3: 3.90625
Sterimol/B4: 5.13757	Sterimol/L: 12.1942

Surface and Volume Properties
Accessible surface: 421.949	Positive charged surface: 295.904	Negative charged surface: 126.045	Volume: 222.375
Hydrophobic surface: 286.11	Hydrophilic surface: 135.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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.