MMsINC Database Search


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MMsINC code: MMs00283397

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])C1CCC(CC1)C

InChI:

InChI=1/C15H19NO3/c1-10-2-4-11(5-3-10)14(17)16-13-8-6-12(7-9-13)15(18)19/h6-11H,2-5H2,1H3,(H,16,17)(H,18,19)/p-1/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0874 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -4.18656	SlogP: 1.8149	Reactive groups: 0

Topological Properties
Globularity: 0.0920421	Sterimol/B1: 2.48802	Sterimol/B2: 2.62162	Sterimol/B3: 5.23105
Sterimol/B4: 5.25438	Sterimol/L: 15.7762

Surface and Volume Properties
Accessible surface: 497.61	Positive charged surface: 301.128	Negative charged surface: 196.482	Volume: 257.5
Hydrophobic surface: 362.7	Hydrophilic surface: 134.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00283396
ASINEX-ZINC03012449