MMsINC Database Search


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MMsINC code: MMs00867385

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O1c2c(C=C(C(OCCCC)=O)C1=O)cccc2

InChI:

InChI=1/C14H14O4/c1-2-3-8-17-13(15)11-9-10-6-4-5-7-12(10)18-14(11)16/h4-7,9H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1013 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -4.23296	SlogP: 2.3323	Reactive groups: 0

Topological Properties
Globularity: 0.0118096	Sterimol/B1: 2.41509	Sterimol/B2: 2.51167	Sterimol/B3: 3.4229
Sterimol/B4: 4.54486	Sterimol/L: 17.0645

Surface and Volume Properties
Accessible surface: 486.907	Positive charged surface: 304.683	Negative charged surface: 182.224	Volume: 237.25
Hydrophobic surface: 369.395	Hydrophilic surface: 117.512

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.