MMsINC Database Search


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MMsINC code: MMs02676745

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(C)c1ccccc1CCCC(=O)[O-]

InChI:

InChI=1/C11H14O3/c1-14-10-7-3-2-5-9(10)6-4-8-11(12)13/h2-3,5,7H,4,6,8H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3198 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -1.81027	SlogP: 0.76777	Reactive groups: 0

Topological Properties
Globularity: 0.0932461	Sterimol/B1: 2.39879	Sterimol/B2: 3.04925	Sterimol/B3: 3.91878
Sterimol/B4: 7.51337	Sterimol/L: 12.9285

Surface and Volume Properties
Accessible surface: 417.101	Positive charged surface: 262.792	Negative charged surface: 154.309	Volume: 192.5
Hydrophobic surface: 316.954	Hydrophilic surface: 100.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02676744
PUBCHEM-ZINC00404955