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MMsINC code: MMs02253397

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CCC(O)=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C11H14O3/c1-8-5-9(2)7-10(6-8)14-4-3-11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9926 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.26086	SlogP: 2.15694	Reactive groups: 0

Topological Properties
Globularity: 0.0222954	Sterimol/B1: 1.969	Sterimol/B2: 2.51228	Sterimol/B3: 2.51458
Sterimol/B4: 7.0425	Sterimol/L: 13.9683

Surface and Volume Properties
Accessible surface: 428.097	Positive charged surface: 272.267	Negative charged surface: 155.83	Volume: 196.5
Hydrophobic surface: 324.119	Hydrophilic surface: 103.978

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

MMs02253398
NCID-ZINC01600215