MMsINC Database Search


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MMsINC code: MMs03801752

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

Oc1cc(O)ccc1CCC(=O)c1ccccc1O

InChI:

InChI=1/C15H14O4/c16-11-7-5-10(15(19)9-11)6-8-14(18)12-3-1-2-4-13(12)17/h1-5,7,9,16-17,19H,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3224 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -2.31523	SlogP: 2.61887	Reactive groups: 0

Topological Properties
Globularity: 0.0829684	Sterimol/B1: 2.56278	Sterimol/B2: 3.80109	Sterimol/B3: 4.02112
Sterimol/B4: 5.92047	Sterimol/L: 15.359

Surface and Volume Properties
Accessible surface: 487.382	Positive charged surface: 289.831	Negative charged surface: 197.551	Volume: 245.25
Hydrophobic surface: 326.791	Hydrophilic surface: 160.591

Pharmacophoric Properties
Hydrogen bond donors: 3	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.