MMsINC Database Search


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MMsINC code: MMs01425283

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1c2c(C=C(C(OCC(=O)c3cc(n(c3C)C3CC3)C)=O)C1=O)cccc2

InChI:

InChI=1/C21H19NO5/c1-12-9-16(13(2)22(12)15-7-8-15)18(23)11-26-20(24)17-10-14-5-3-4-6-19(14)27-21(17)25/h3-6,9-10,15H,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5063 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.8044	SlogP: 3.26384	Reactive groups: 0

Topological Properties
Globularity: 0.0112688	Sterimol/B1: 2.35468	Sterimol/B2: 2.55245	Sterimol/B3: 3.42806
Sterimol/B4: 6.71633	Sterimol/L: 20.5493

Surface and Volume Properties
Accessible surface: 633.685	Positive charged surface: 371.435	Negative charged surface: 262.25	Volume: 344.875
Hydrophobic surface: 477.27	Hydrophilic surface: 156.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.