MMsINC Database Search


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MMsINC code: MMs02219076

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C(=O)CCC)c1ccccc1C(O)=O

InChI:

InChI=1/C11H12O4/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.991 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.42479	SlogP: 2.0903	Reactive groups: 0

Topological Properties
Globularity: 0.0506254	Sterimol/B1: 2.61242	Sterimol/B2: 3.00025	Sterimol/B3: 4.28284
Sterimol/B4: 5.33738	Sterimol/L: 13.2757

Surface and Volume Properties
Accessible surface: 422.171	Positive charged surface: 261.872	Negative charged surface: 160.299	Volume: 195.625
Hydrophobic surface: 291.829	Hydrophilic surface: 130.342

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

MMs02219077
NCID-ZINC01555359