MMsINC Database Search


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MMsINC code: MMs02227597

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

o1c2c(nc1-c1ccccc1)cccc2C(C(=O)[O-])C

InChI:

InChI=1/C16H13NO3/c1-10(16(18)19)12-8-5-9-13-14(12)20-15(17-13)11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9188 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -5.19364	SlogP: 2.3482	Reactive groups: 0

Topological Properties
Globularity: 0.0485034	Sterimol/B1: 2.19902	Sterimol/B2: 2.54162	Sterimol/B3: 5.44812
Sterimol/B4: 7.26875	Sterimol/L: 14.4411

Surface and Volume Properties
Accessible surface: 492.101	Positive charged surface: 257.441	Negative charged surface: 234.66	Volume: 252.125
Hydrophobic surface: 357.892	Hydrophilic surface: 134.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02227596
NCID-ZINC01566229