MMsINC Database Search


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MMsINC code: MMs01310934

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1c(cccc1C)C)=O

InChI:

InChI=1/C21H25NO6/c1-13-7-6-8-14(2)20(13)22-18(23)12-28-19(24)11-15-9-16(25-3)21(27-5)17(10-15)26-4/h6-10H,11-12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.779 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.29659	SlogP: 3.05361	Reactive groups: 1

Topological Properties
Globularity: 0.0343406	Sterimol/B1: 2.91884	Sterimol/B2: 3.37824	Sterimol/B3: 4.48607
Sterimol/B4: 8.27365	Sterimol/L: 20.7746

Surface and Volume Properties
Accessible surface: 699.462	Positive charged surface: 527.116	Negative charged surface: 172.346	Volume: 374
Hydrophobic surface: 612.237	Hydrophilic surface: 87.225

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.