MMsINC Database Search


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MMsINC code: MMs01620587

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)C(C(=O)NC1CC1)C

InChI:

InChI=1/C15H16N2O3/c1-9(14(18)16-11-6-7-11)20-15(19)13-8-10-4-2-3-5-12(10)17-13/h2-5,8-9,11,17H,6-7H2,1H3,(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3992 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.26159	SlogP: 1.9918	Reactive groups: 0

Topological Properties
Globularity: 0.0405543	Sterimol/B1: 2.29947	Sterimol/B2: 2.36708	Sterimol/B3: 4.86195
Sterimol/B4: 5.8056	Sterimol/L: 17.5115

Surface and Volume Properties
Accessible surface: 540.509	Positive charged surface: 309.701	Negative charged surface: 224.832	Volume: 263.25
Hydrophobic surface: 371.614	Hydrophilic surface: 168.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.