MMsINC Database Search


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MMsINC code: MMs00669745

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)C(Oc2ccccc2)CC)cc1OC

InChI:

InChI=1/C20H23NO6/c1-5-16(27-13-9-7-6-8-10-13)19(22)21-15-12-18(25-3)17(24-2)11-14(15)20(23)26-4/h6-12,16H,5H2,1-4H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.078 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.44316	SlogP: 3.2865	Reactive groups: 0

Topological Properties
Globularity: 0.0870142	Sterimol/B1: 2.55987	Sterimol/B2: 6.30523	Sterimol/B3: 6.64992
Sterimol/B4: 6.68229	Sterimol/L: 17.9769

Surface and Volume Properties
Accessible surface: 663.208	Positive charged surface: 484.243	Negative charged surface: 178.965	Volume: 355.75
Hydrophobic surface: 564.037	Hydrophilic surface: 99.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.