MMsINC Database Search


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MMsINC code: MMs01721571

Type: Tautomer
Formula: C₁₈H₂₉NO₃

SMILES:

O(CC(O)CN1CCCCC1CO)c1c(C)c(ccc1C)C

InChI:

InChI=1/C18H29NO3/c1-13-7-8-14(2)18(15(13)3)22-12-17(21)10-19-9-5-4-6-16(19)11-20/h7-8,16-17,20-21H,4-6,9-12H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.354 kcal/mol

Physical Properties
Molecular Weight: 307.434 g/mol	logS: -2.47708	SlogP: 2.19836	Reactive groups: 0

Topological Properties
Globularity: 0.0564402	Sterimol/B1: 3.30881	Sterimol/B2: 3.52256	Sterimol/B3: 3.53898
Sterimol/B4: 7.07521	Sterimol/L: 16.4036

Surface and Volume Properties
Accessible surface: 582.919	Positive charged surface: 425.003	Negative charged surface: 157.916	Volume: 323.75
Hydrophobic surface: 507.951	Hydrophilic surface: 74.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01721570
ENAMINE-ZINC07060546