MMsINC Database Search


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MMsINC code: MMs02264084

Type: Neutral
Formula: C₈H₁₀O₄

SMILES:

o1c(ccc1C=O)COCCO

InChI:

InChI=1/C8H10O4/c9-3-4-11-6-8-2-1-7(5-10)12-8/h1-2,5,9H,3-4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.371 kcal/mol

Physical Properties
Molecular Weight: 170.164 g/mol	logS: -1.20914	SlogP: 0.8674	Reactive groups: 1

Topological Properties
Globularity: 0.0869917	Sterimol/B1: 2.37644	Sterimol/B2: 2.45424	Sterimol/B3: 3.93912
Sterimol/B4: 5.29646	Sterimol/L: 12.5651

Surface and Volume Properties
Accessible surface: 382.389	Positive charged surface: 264.645	Negative charged surface: 117.745	Volume: 158.75
Hydrophobic surface: 241.741	Hydrophilic surface: 140.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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.