MMsINC Database Search


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MMsINC code: MMs00393608

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O=C1N(C)C(=O)C2C1C(NC2(C(OC)=O)CO)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O5/c1-9-4-6-10(7-5-9)13-11-12(15(22)19(2)14(11)21)17(8-20,18-13)16(23)24-3/h4-7,11-13,18,20H,8H2,1-3H3/t11-,12+,13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.94 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.06946	SlogP: -0.13008	Reactive groups: 0

Topological Properties
Globularity: 0.193288	Sterimol/B1: 3.65445	Sterimol/B2: 4.4683	Sterimol/B3: 4.50553
Sterimol/B4: 6.62272	Sterimol/L: 14.7287

Surface and Volume Properties
Accessible surface: 554.689	Positive charged surface: 397.431	Negative charged surface: 157.258	Volume: 305.375
Hydrophobic surface: 417.571	Hydrophilic surface: 137.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.