MMsINC Database Search


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MMsINC code: MMs02549561

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(C)c1cc(NC(C(=O)[O-])c2ccc(cc2)C)ccc1

InChI:

InChI=1/C16H17NO3/c1-11-6-8-12(9-7-11)15(16(18)19)17-13-4-3-5-14(10-13)20-2/h3-10,15,17H,1-2H3,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0178 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.72983	SlogP: 2.00222	Reactive groups: 0

Topological Properties
Globularity: 0.0644492	Sterimol/B1: 3.06123	Sterimol/B2: 3.26699	Sterimol/B3: 4.80975
Sterimol/B4: 6.45792	Sterimol/L: 16.1974

Surface and Volume Properties
Accessible surface: 521.695	Positive charged surface: 306.407	Negative charged surface: 215.288	Volume: 270.375
Hydrophobic surface: 430.721	Hydrophilic surface: 90.974

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:

MMs02549560
OAKWOOD-ZINC04244853