MMsINC Database Search


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MMsINC code: MMs02359256

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O(C)c1cc2c(c3CCC(Nc3cc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H15NO3/c1-19-10-3-4-11-9(8-10)2-6-13-12(11)5-7-14(16-13)15(17)18/h2-4,6,8,14,16H,5,7H2,1H3,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2699 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.75153	SlogP: 1.32497	Reactive groups: 0

Topological Properties
Globularity: 0.0196267	Sterimol/B1: 2.92861	Sterimol/B2: 2.94198	Sterimol/B3: 3.35082
Sterimol/B4: 5.40358	Sterimol/L: 15.8162

Surface and Volume Properties
Accessible surface: 469.012	Positive charged surface: 291.359	Negative charged surface: 166.885	Volume: 243
Hydrophobic surface: 361.68	Hydrophilic surface: 107.332

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

search links for this molecule:

Parent related molecule:

MMs02359255
NCID-ZINC01740472