MMsINC Database Search


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MMsINC code: MMs02338815

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

OC(CCCC(O)=O)c1ccccc1

InChI:

InChI=1/C11H14O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2629 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.4372	SlogP: 2.0704	Reactive groups: 0

Topological Properties
Globularity: 0.0743591	Sterimol/B1: 2.2795	Sterimol/B2: 3.56292	Sterimol/B3: 3.76629
Sterimol/B4: 4.0141	Sterimol/L: 14.5241

Surface and Volume Properties
Accessible surface: 421.034	Positive charged surface: 254.747	Negative charged surface: 166.286	Volume: 196
Hydrophobic surface: 284.792	Hydrophilic surface: 136.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02338816
NCID-ZINC01711944