MMsINC Database Search


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MMsINC code: MMs03547972

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

Oc1ccc(cc1)CC(n1cccc1)C(=O)[O-]

InChI:

InChI=1/C13H13NO3/c15-11-5-3-10(4-6-11)9-12(13(16)17)14-7-1-2-8-14/h1-8,12,15H,9H2,(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8509 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -1.44582	SlogP: 0.82287	Reactive groups: 0

Topological Properties
Globularity: 0.0749576	Sterimol/B1: 2.29595	Sterimol/B2: 4.14741	Sterimol/B3: 4.25745
Sterimol/B4: 4.92096	Sterimol/L: 13.9492

Surface and Volume Properties
Accessible surface: 445.038	Positive charged surface: 218.922	Negative charged surface: 226.116	Volume: 220.375
Hydrophobic surface: 297.174	Hydrophilic surface: 147.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03547971
PUBCHEM-ZINC06118976