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MMsINC code: MMs00672016

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1C(=O)C(=Cc2c3c(n(C=C)c2C)cccc3)C(OC12CCCCC2)=O

InChI:

InChI=1/C21H21NO4/c1-3-22-14(2)16(15-9-5-6-10-18(15)22)13-17-19(23)25-21(26-20(17)24)11-7-4-8-12-21/h3,5-6,9-10,13H,1,4,7-8,11-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9543 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.12641	SlogP: 4.19402	Reactive groups: 0

Topological Properties
Globularity: 0.0752962	Sterimol/B1: 1.969	Sterimol/B2: 3.33419	Sterimol/B3: 4.14803
Sterimol/B4: 8.4912	Sterimol/L: 16.272

Surface and Volume Properties
Accessible surface: 577.174	Positive charged surface: 340.396	Negative charged surface: 233.908	Volume: 337.5
Hydrophobic surface: 466.439	Hydrophilic surface: 110.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.