MMsINC Database Search


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MMsINC code: MMs00261069

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CC(O)=O)c1cc2CCCc2cc1

InChI:

InChI=1/C11H12O3/c12-11(13)7-14-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4631 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.79212	SlogP: 1.63864	Reactive groups: 0

Topological Properties
Globularity: 0.0253343	Sterimol/B1: 2.5931	Sterimol/B2: 2.89856	Sterimol/B3: 3.03623
Sterimol/B4: 4.80701	Sterimol/L: 14.0957

Surface and Volume Properties
Accessible surface: 404.601	Positive charged surface: 261.395	Negative charged surface: 143.206	Volume: 185.5
Hydrophobic surface: 292.888	Hydrophilic surface: 111.713

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00261070
ASINEX-ZINC02039151