MMsINC Database Search


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MMsINC code: MMs00343801

Type: Neutral
Formula: C₂₁H₂₇NO₆

SMILES:

o1c(cc(C(=O)NC(C(C)C)C(OCC)=O)c1C)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H27NO6/c1-7-27-21(24)19(12(2)3)22-20(23)15-11-17(28-13(15)4)14-8-9-16(25-5)18(10-14)26-6/h8-12,19H,7H2,1-6H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1374 kcal/mol

Physical Properties
Molecular Weight: 389.448 g/mol	logS: -5.40512	SlogP: 3.58972	Reactive groups: 0

Topological Properties
Globularity: 0.0515188	Sterimol/B1: 2.44043	Sterimol/B2: 3.40771	Sterimol/B3: 5.74308
Sterimol/B4: 8.53977	Sterimol/L: 19.0334

Surface and Volume Properties
Accessible surface: 699.444	Positive charged surface: 502.992	Negative charged surface: 196.451	Volume: 380.875
Hydrophobic surface: 570.46	Hydrophilic surface: 128.984

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.