MMsINC Database Search


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MMsINC code: MMs02553232

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

o1c(ccc1C=O)-c1ccc(cc1)C(OC)OC

InChI:

InChI=1/C14H14O4/c1-16-14(17-2)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3-9,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2156 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.67731	SlogP: 3.146	Reactive groups: 1

Topological Properties
Globularity: 0.0174385	Sterimol/B1: 2.51855	Sterimol/B2: 2.53136	Sterimol/B3: 3.15862
Sterimol/B4: 5.42016	Sterimol/L: 15.5301

Surface and Volume Properties
Accessible surface: 479.701	Positive charged surface: 323.493	Negative charged surface: 156.209	Volume: 236.375
Hydrophobic surface: 393.98	Hydrophilic surface: 85.721

Pharmacophoric Properties
Hydrogen bond donors: 0	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.