MMsINC Database Search


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MMsINC code: MMs02305010

Type: Neutral
Formula: C₂₁H₂₇NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(NC(=O)C)c1cc(OC)ccc1

InChI:

InChI=1/C21H27NO5/c1-14(23)22-18(16-7-6-8-17(13-16)24-2)10-9-15-11-19(25-3)21(27-5)20(12-15)26-4/h6-8,11-13,18H,9-10H2,1-5H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.539 kcal/mol

Physical Properties
Molecular Weight: 373.449 g/mol	logS: -3.77103	SlogP: 3.62647	Reactive groups: 0

Topological Properties
Globularity: 0.123843	Sterimol/B1: 1.969	Sterimol/B2: 2.38536	Sterimol/B3: 6.31705
Sterimol/B4: 10.2351	Sterimol/L: 17.8781

Surface and Volume Properties
Accessible surface: 687.757	Positive charged surface: 539.405	Negative charged surface: 148.353	Volume: 372
Hydrophobic surface: 619.273	Hydrophilic surface: 68.484

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.