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MMsINC code: MMs01786455

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NCCCC(O)=O)C1=O

InChI:

InChI=1/C21H23NO6/c1-11-10-27-19-13(3)20-16(9-15(11)19)12(2)14(21(26)28-20)6-7-17(23)22-8-4-5-18(24)25/h9-10H,4-8H2,1-3H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0398 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.8932	SlogP: 3.50334	Reactive groups: 0

Topological Properties
Globularity: 0.0416463	Sterimol/B1: 1.97527	Sterimol/B2: 3.73782	Sterimol/B3: 4.25755
Sterimol/B4: 8.12806	Sterimol/L: 21.6439

Surface and Volume Properties
Accessible surface: 679.489	Positive charged surface: 421.505	Negative charged surface: 252.178	Volume: 358.25
Hydrophobic surface: 476.517	Hydrophilic surface: 202.972

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01786456
IBS-ZINC02106499