MMsINC Database Search


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MMsINC code: MMs02229705

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0282 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.26499	SlogP: 1.9516	Reactive groups: 0

Topological Properties
Globularity: 0.0379116	Sterimol/B1: 2.91342	Sterimol/B2: 3.43883	Sterimol/B3: 4.73323
Sterimol/B4: 5.11101	Sterimol/L: 13.461

Surface and Volume Properties
Accessible surface: 432.404	Positive charged surface: 271.423	Negative charged surface: 160.98	Volume: 196.5
Hydrophobic surface: 295.603	Hydrophilic surface: 136.801

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02229706
NCID-ZINC01569013