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MMsINC code: MMs02889653

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O=C1C(CCCC)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C14H14O3/c1-2-3-6-11-12(15)9-7-4-5-8-10(9)13(16)14(11)17/h4-5,7-8,11H,2-3,6H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0961 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -4.10424	SlogP: 2.4411	Reactive groups: 0

Topological Properties
Globularity: 0.128124	Sterimol/B1: 2.49766	Sterimol/B2: 3.7001	Sterimol/B3: 5.03647
Sterimol/B4: 5.27737	Sterimol/L: 13.3129

Surface and Volume Properties
Accessible surface: 442.806	Positive charged surface: 246.117	Negative charged surface: 196.688	Volume: 223.125
Hydrophobic surface: 310.937	Hydrophilic surface: 131.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02889654
PUBCHEM-ZINC02497009