MMsINC Database Search


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MMsINC code: MMs02597238

Type: Neutral
Formula: C₂₂H₃₁NO₄

SMILES:

O(C(=O)C(Oc1ccc(cc1)C(=O)NC1CCCCC1)C)C1CCCCC1

InChI:

InChI=1/C22H31NO4/c1-16(22(25)27-19-10-6-3-7-11-19)26-20-14-12-17(13-15-20)21(24)23-18-8-4-2-5-9-18/h12-16,18-19H,2-11H2,1H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5769 kcal/mol

Physical Properties
Molecular Weight: 373.493 g/mol	logS: -5.25905	SlogP: 4.3923	Reactive groups: 0

Topological Properties
Globularity: 0.0362293	Sterimol/B1: 1.969	Sterimol/B2: 4.31008	Sterimol/B3: 4.84584
Sterimol/B4: 5.7673	Sterimol/L: 22.2965

Surface and Volume Properties
Accessible surface: 691.962	Positive charged surface: 490.6	Negative charged surface: 201.362	Volume: 377.25
Hydrophobic surface: 600.505	Hydrophilic surface: 91.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.