MMsINC Database Search


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MMsINC code: MMs01259126

Type: Neutral
Formula: C₁₅H₁₄NO₃-

SMILES:

O=C(NC(C(=O)[O-])C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H15NO3/c1-10(15(18)19)16-14(17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9H2,1H3,(H,16,17)(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)=59.7644 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -4.05386	SlogP: 0.63687	Reactive groups: 0

Topological Properties
Globularity: 0.0946156	Sterimol/B1: 2.19204	Sterimol/B2: 4.23632	Sterimol/B3: 4.8973
Sterimol/B4: 5.72907	Sterimol/L: 14.0226

Surface and Volume Properties
Accessible surface: 479.536	Positive charged surface: 248.464	Negative charged surface: 220.712	Volume: 249.875
Hydrophobic surface: 341.112	Hydrophilic surface: 138.424

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

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Ions/Tautomers related molecules

MMs01259127
ENAMINE-ZINC02626460