MMsINC Database Search


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MMsINC code: MMs02834810

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(CC)c1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C21H21NO6/c1-4-28-16-9-5-14(6-10-16)7-12-19(23)22-18-13-15(20(24)26-2)8-11-17(18)21(25)27-3/h5-13H,4H2,1-3H3,(H,22,23)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.488 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -5.00174	SlogP: 3.3104	Reactive groups: 0

Topological Properties
Globularity: 0.0127069	Sterimol/B1: 2.44977	Sterimol/B2: 3.48833	Sterimol/B3: 5.97561
Sterimol/B4: 7.4262	Sterimol/L: 21.0107

Surface and Volume Properties
Accessible surface: 699.025	Positive charged surface: 466.787	Negative charged surface: 232.238	Volume: 363.125
Hydrophobic surface: 560.051	Hydrophilic surface: 138.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.