MMsINC Database Search


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MMsINC code: MMs01547646

Type: Neutral
Formula: C₂₂H₃₃NO₅

SMILES:

O(CC(C)C)c1ccc(cc1OC)C(OC(C(=O)N1C(CCCC1C)C)C)=O

InChI:

InChI=1/C22H33NO5/c1-14(2)13-27-19-11-10-18(12-20(19)26-6)22(25)28-17(5)21(24)23-15(3)8-7-9-16(23)4/h10-12,14-17H,7-9,13H2,1-6H3/t15-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.972 kcal/mol

Physical Properties
Molecular Weight: 391.508 g/mol	logS: -4.40048	SlogP: 4.0648	Reactive groups: 0

Topological Properties
Globularity: 0.0426429	Sterimol/B1: 2.35109	Sterimol/B2: 3.30388	Sterimol/B3: 4.5406
Sterimol/B4: 9.17229	Sterimol/L: 19.8132

Surface and Volume Properties
Accessible surface: 708.731	Positive charged surface: 516.257	Negative charged surface: 192.473	Volume: 398.625
Hydrophobic surface: 562.829	Hydrophilic surface: 145.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.