MMsINC Database Search


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MMsINC code: MMs01744289

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O1c2c(C=C(CC(=O)CCC)C1=O)cccc2

InChI:

InChI=1/C14H14O3/c1-2-5-12(15)9-11-8-10-6-3-4-7-13(10)17-14(11)16/h3-4,6-8H,2,5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.361 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.71821	SlogP: 2.7483	Reactive groups: 1

Topological Properties
Globularity: 0.0619155	Sterimol/B1: 2.43523	Sterimol/B2: 3.56674	Sterimol/B3: 4.14147
Sterimol/B4: 4.84572	Sterimol/L: 15.2772

Surface and Volume Properties
Accessible surface: 460.135	Positive charged surface: 285.318	Negative charged surface: 174.817	Volume: 225.625
Hydrophobic surface: 361.4	Hydrophilic surface: 98.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.