MMsINC Database Search


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MMsINC code: MMs01284402

Type: Neutral
Formula: C₂₁H₂₁NO₇

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCC(=O)Nc1cc(OC)cc(OC)c1)=O

InChI:

InChI=1/C21H21NO7/c1-25-15-4-5-18-13(11-28-19(18)10-15)6-21(24)29-12-20(23)22-14-7-16(26-2)9-17(8-14)27-3/h4-5,7-11H,6,12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.251 kcal/mol

Physical Properties
Molecular Weight: 399.399 g/mol	logS: -5.42098	SlogP: 3.18297	Reactive groups: 1

Topological Properties
Globularity: 0.0456204	Sterimol/B1: 2.06703	Sterimol/B2: 2.36654	Sterimol/B3: 5.48215
Sterimol/B4: 7.38558	Sterimol/L: 21.925

Surface and Volume Properties
Accessible surface: 703.434	Positive charged surface: 500.962	Negative charged surface: 198.636	Volume: 367.25
Hydrophobic surface: 579.553	Hydrophilic surface: 123.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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.