MMsINC Database Search


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MMsINC code: MMs00113407

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C19H18N2O4/c1-12(17(23)13-7-3-2-4-8-13)19(25)14-9-5-6-10-15(14)21(18(19)24)11-16(20)22/h2-10,12,25H,11H2,1H3,(H2,20,22)/t12-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.533 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.86234	SlogP: 1.5366	Reactive groups: 0

Topological Properties
Globularity: 0.160242	Sterimol/B1: 2.71511	Sterimol/B2: 4.21216	Sterimol/B3: 4.29644
Sterimol/B4: 8.64442	Sterimol/L: 14.2993

Surface and Volume Properties
Accessible surface: 560.224	Positive charged surface: 323.66	Negative charged surface: 236.564	Volume: 316.375
Hydrophobic surface: 367.248	Hydrophilic surface: 192.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.