MMsINC Database Search


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MMsINC code: MMs01672305

Type: Tautomer
Formula: C₁₈H₂₉NO₃

SMILES:

O(CC(O)CNCCCCC)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C18H29NO3/c1-3-4-5-12-19-13-17(21)14-22-18-10-8-16(9-11-18)7-6-15(2)20/h8-11,17,19,21H,3-7,12-14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5337 kcal/mol

Physical Properties
Molecular Weight: 307.434 g/mol	logS: -2.81474	SlogP: 2.72767	Reactive groups: 1

Topological Properties
Globularity: 0.0186714	Sterimol/B1: 3.18139	Sterimol/B2: 3.22522	Sterimol/B3: 3.3664
Sterimol/B4: 5.58009	Sterimol/L: 23.8913

Surface and Volume Properties
Accessible surface: 664.075	Positive charged surface: 479.754	Negative charged surface: 184.322	Volume: 330.75
Hydrophobic surface: 541.987	Hydrophilic surface: 122.088

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01672304
ENAMINE-ZINC06552508