MMsINC Database Search


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MMsINC code: MMs01584752

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

O1c2cc(NC(=O)C(OC(=O)c3cc4c(cc3O)cccc4)C)ccc2OC1

InChI:

InChI=1/C21H17NO6/c1-12(20(24)22-15-6-7-18-19(10-15)27-11-26-18)28-21(25)16-8-13-4-2-3-5-14(13)9-17(16)23/h2-10,12,23H,11H2,1H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.662 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -5.56128	SlogP: 3.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0364143	Sterimol/B1: 2.31096	Sterimol/B2: 2.43902	Sterimol/B3: 5.01676
Sterimol/B4: 7.83555	Sterimol/L: 19.7093

Surface and Volume Properties
Accessible surface: 643.154	Positive charged surface: 380.888	Negative charged surface: 251.909	Volume: 340.5
Hydrophobic surface: 462.154	Hydrophilic surface: 181

Pharmacophoric Properties
Hydrogen bond donors: 2	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.