MMsINC Database Search


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MMsINC code: MMs01782439

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CCC(=O)Nc2ccc(OC)cc2OC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.151 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.61007	SlogP: 3.5208	Reactive groups: 0

Topological Properties
Globularity: 0.0343231	Sterimol/B1: 2.29689	Sterimol/B2: 2.34401	Sterimol/B3: 5.0548
Sterimol/B4: 7.81156	Sterimol/L: 20.9253

Surface and Volume Properties
Accessible surface: 653.095	Positive charged surface: 438.941	Negative charged surface: 214.155	Volume: 355.125
Hydrophobic surface: 493.227	Hydrophilic surface: 159.868

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.