MMsINC Database Search


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MMsINC code: MMs02243666

Type: Ionized
Formula: C₁₇H₁₆NO₃+

SMILES:

O1c2c(ccc(O)c2C[NH2+]C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C17H15NO3/c1-18-10-14-15(19)8-7-12-13(9-16(20)21-17(12)14)11-5-3-2-4-6-11/h2-9,18-19H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0356 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.90265	SlogP: 1.51979	Reactive groups: 0

Topological Properties
Globularity: 0.0580868	Sterimol/B1: 3.62217	Sterimol/B2: 3.74882	Sterimol/B3: 5.03206
Sterimol/B4: 5.49696	Sterimol/L: 16.1686

Surface and Volume Properties
Accessible surface: 526.84	Positive charged surface: 356.205	Negative charged surface: 170.635	Volume: 275.25
Hydrophobic surface: 379.99	Hydrophilic surface: 146.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02243665
NCID-ZINC01588008