MMsINC Database Search


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MMsINC code: MMs00099022

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C(=O)[O-])CC

InChI:

InChI=1/C15H15NO3/c1-2-16-12-7-6-9(15(18)19)8-11(12)10-4-3-5-13(17)14(10)16/h6-8H,2-5H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7286 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -2.85124	SlogP: 1.81007	Reactive groups: 0

Topological Properties
Globularity: 0.0600747	Sterimol/B1: 2.10272	Sterimol/B2: 2.51863	Sterimol/B3: 3.64341
Sterimol/B4: 8.15658	Sterimol/L: 13.3411

Surface and Volume Properties
Accessible surface: 455.347	Positive charged surface: 265.375	Negative charged surface: 185.033	Volume: 243
Hydrophobic surface: 310.634	Hydrophilic surface: 144.713

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

search links for this molecule:

Parent related molecule:

MMs00099021
ASINEX-ZINC00248413