MMsINC Database Search


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MMsINC code: MMs01653481

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1c2c(C=C(C(OCC(=O)c3cc(n(CCOC)c3C)C)=O)C1=O)cccc2

InChI:

InChI=1/C21H21NO6/c1-13-10-16(14(2)22(13)8-9-26-3)18(23)12-27-20(24)17-11-15-6-4-5-7-19(15)28-21(17)25/h4-7,10-11H,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9386 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.39466	SlogP: 2.74624	Reactive groups: 0

Topological Properties
Globularity: 0.0205116	Sterimol/B1: 2.40461	Sterimol/B2: 3.40565	Sterimol/B3: 3.83288
Sterimol/B4: 7.09508	Sterimol/L: 22.1394

Surface and Volume Properties
Accessible surface: 675.048	Positive charged surface: 428.85	Negative charged surface: 246.199	Volume: 360.125
Hydrophobic surface: 536.772	Hydrophilic surface: 138.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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.