MMsINC Database Search


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MMsINC code: MMs01487454

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

o1c2c(cccc2)c(C)c1C(OC(C(=O)NCc1cc2OCOc2cc1)C)=O

InChI:

InChI=1/C21H19NO6/c1-12-15-5-3-4-6-16(15)28-19(12)21(24)27-13(2)20(23)22-10-14-7-8-17-18(9-14)26-11-25-17/h3-9,13H,10-11H2,1-2H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.243 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.74811	SlogP: 3.59802	Reactive groups: 0

Topological Properties
Globularity: 0.0396238	Sterimol/B1: 1.969	Sterimol/B2: 3.52989	Sterimol/B3: 4.12153
Sterimol/B4: 7.23914	Sterimol/L: 21.439

Surface and Volume Properties
Accessible surface: 668.938	Positive charged surface: 410.732	Negative charged surface: 252.278	Volume: 348
Hydrophobic surface: 506.023	Hydrophilic surface: 162.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.