MMsINC Database Search


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MMsINC code: MMs02549470

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])C(Nc1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-11-8-9-14(10-12(11)2)17-15(16(18)19)13-6-4-3-5-7-13/h3-10,15,17H,1-2H3,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5344 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.15337	SlogP: 2.30204	Reactive groups: 0

Topological Properties
Globularity: 0.0906606	Sterimol/B1: 3.66304	Sterimol/B2: 4.45113	Sterimol/B3: 4.96444
Sterimol/B4: 5.03421	Sterimol/L: 14.8508

Surface and Volume Properties
Accessible surface: 500.942	Positive charged surface: 263.201	Negative charged surface: 237.742	Volume: 260.75
Hydrophobic surface: 416.96	Hydrophilic surface: 83.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02549469
OAKWOOD-ZINC04244769