MMsINC Database Search


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MMsINC code: MMs00115597

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O=C([O-])c1cc(C)c(-n2c(C)c(cc2C)C=O)cc1

InChI:

InChI=1/C15H15NO3/c1-9-6-12(15(18)19)4-5-14(9)16-10(2)7-13(8-17)11(16)3/h4-8H,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8344 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -2.56918	SlogP: 1.57856	Reactive groups: 1

Topological Properties
Globularity: 0.15319	Sterimol/B1: 2.41228	Sterimol/B2: 2.91053	Sterimol/B3: 5.10761
Sterimol/B4: 6.16346	Sterimol/L: 14.5528

Surface and Volume Properties
Accessible surface: 465.692	Positive charged surface: 245.761	Negative charged surface: 219.931	Volume: 251.25
Hydrophobic surface: 307.947	Hydrophilic surface: 157.745

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:

MMs00115596
ASINEX-ZINC00309064