MMsINC Database Search


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MMsINC code: MMs01490795

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C(C(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)C)c1cc(ccc1)C

InChI:

InChI=1/C20H21NO6/c1-12-6-5-7-17(8-12)27-13(2)18(22)21-16-10-14(19(23)25-3)9-15(11-16)20(24)26-4/h5-11,13H,1-4H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.948 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.99628	SlogP: 2.97422	Reactive groups: 0

Topological Properties
Globularity: 0.0414445	Sterimol/B1: 3.31782	Sterimol/B2: 3.69086	Sterimol/B3: 4.18796
Sterimol/B4: 7.98286	Sterimol/L: 18.5018

Surface and Volume Properties
Accessible surface: 679.018	Positive charged surface: 455.832	Negative charged surface: 223.187	Volume: 348.625
Hydrophobic surface: 537.104	Hydrophilic surface: 141.914

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.