MMsINC Database Search


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MMsINC code: MMs02659007

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)N(C)C(C(OCC)=O)=C1C

InChI:

InChI=1/C15H18N2O4/c1-4-21-14(19)13-9(2)12(16-15(20)17(13)3)10-5-7-11(18)8-6-10/h5-8,12,18H,4H2,1-3H3,(H,16,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8179 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.37683	SlogP: 2.0209	Reactive groups: 0

Topological Properties
Globularity: 0.100869	Sterimol/B1: 2.28602	Sterimol/B2: 3.48527	Sterimol/B3: 3.94276
Sterimol/B4: 6.93151	Sterimol/L: 15.6978

Surface and Volume Properties
Accessible surface: 525.42	Positive charged surface: 347.913	Negative charged surface: 177.508	Volume: 272.75
Hydrophobic surface: 353.386	Hydrophilic surface: 172.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.