MMsINC Database Search


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MMsINC code: MMs01199154

Type: Neutral
Formula: C₂₁H₂₇NO₅

SMILES:

O(C(C(=O)c1c(C)c(n(CC)c1C)C(OC)=O)C)c1ccc(cc1OC)C

InChI:

InChI=1/C21H27NO5/c1-8-22-14(4)18(13(3)19(22)21(24)26-7)20(23)15(5)27-16-10-9-12(2)11-17(16)25-6/h9-11,15H,8H2,1-7H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.13 kcal/mol

Physical Properties
Molecular Weight: 373.449 g/mol	logS: -4.05897	SlogP: 4.14506	Reactive groups: 0

Topological Properties
Globularity: 0.090628	Sterimol/B1: 3.27642	Sterimol/B2: 4.28399	Sterimol/B3: 4.56695
Sterimol/B4: 6.74877	Sterimol/L: 17.8473

Surface and Volume Properties
Accessible surface: 663.43	Positive charged surface: 461.285	Negative charged surface: 202.145	Volume: 375.25
Hydrophobic surface: 553.688	Hydrophilic surface: 109.742

Pharmacophoric Properties
Hydrogen bond donors: 0	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.