MMsINC Database Search


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MMsINC code: MMs03814212

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(CC)c1cccc(C2NC(=O)NC(=C)C2C(OCC)=O)c1O

InChI:

InChI=1/C16H20N2O5/c1-4-22-11-8-6-7-10(14(11)19)13-12(15(20)23-5-2)9(3)17-16(21)18-13/h6-8,12-13,19H,3-5H2,1-2H3,(H2,17,18,21)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3588 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.59035	SlogP: 1.9333	Reactive groups: 1

Topological Properties
Globularity: 0.181143	Sterimol/B1: 3.30872	Sterimol/B2: 5.13506	Sterimol/B3: 5.6263
Sterimol/B4: 5.92108	Sterimol/L: 14.4404

Surface and Volume Properties
Accessible surface: 570.697	Positive charged surface: 388.053	Negative charged surface: 182.644	Volume: 297.25
Hydrophobic surface: 349.753	Hydrophilic surface: 220.944

Pharmacophoric Properties
Hydrogen bond donors: 3	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.