MMsINC Database Search


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MMsINC code: MMs02422809

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1c2cc(ccc2OC1)\C=C/1\CCN(C\1=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H21NO6/c1-24-18-10-15(11-19(25-2)20(18)26-3)22-7-6-14(21(22)23)8-13-4-5-16-17(9-13)28-12-27-16/h4-5,8-11H,6-7,12H2,1-3H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.8 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -3.90129	SlogP: 3.2614	Reactive groups: 0

Topological Properties
Globularity: 0.0370886	Sterimol/B1: 2.32751	Sterimol/B2: 2.43075	Sterimol/B3: 4.41523
Sterimol/B4: 9.4409	Sterimol/L: 18.9118

Surface and Volume Properties
Accessible surface: 643.24	Positive charged surface: 496.5	Negative charged surface: 146.74	Volume: 353.625
Hydrophobic surface: 539.887	Hydrophilic surface: 103.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.