MMsINC Database Search


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MMsINC code: MMs02902519

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O=C(NC(C)c1c2c(ccc1)cccc2)CCC(=O)[O-]

InChI:

InChI=1/C16H17NO3/c1-11(17-15(18)9-10-16(19)20)13-8-4-6-12-5-2-3-7-14(12)13/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5847 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.75623	SlogP: 1.6426	Reactive groups: 0

Topological Properties
Globularity: 0.133814	Sterimol/B1: 2.1414	Sterimol/B2: 3.24109	Sterimol/B3: 6.31768
Sterimol/B4: 6.56329	Sterimol/L: 15.514

Surface and Volume Properties
Accessible surface: 518.005	Positive charged surface: 279.506	Negative charged surface: 228.229	Volume: 267.75
Hydrophobic surface: 365.841	Hydrophilic surface: 152.164

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:

MMs02902518
PUBCHEM-ZINC02569703