MMsINC Database Search


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MMsINC code: MMs02091034

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(C)c1ccc(cc1)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)N(CC)CC)C

InChI:

InChI=1/C21H26N2O5/c1-6-23(7-2)20(25)19(24)18-17(14-9-11-15(27-5)12-10-14)16(13(4)22-18)21(26)28-8-3/h9-12,22H,6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.605 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.50602	SlogP: 3.22652	Reactive groups: 0

Topological Properties
Globularity: 0.0864024	Sterimol/B1: 2.19116	Sterimol/B2: 5.18555	Sterimol/B3: 5.39864
Sterimol/B4: 8.89092	Sterimol/L: 16.8239

Surface and Volume Properties
Accessible surface: 683.659	Positive charged surface: 481.583	Negative charged surface: 202.076	Volume: 379.625
Hydrophobic surface: 525.927	Hydrophilic surface: 157.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.