MMsINC Database Search


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MMsINC code: MMs01583982

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC(O)CN1CCC(CC1)C)c1cc(ccc1C)C

InChI:

InChI=1/C17H27NO2/c1-13-6-8-18(9-7-13)11-16(19)12-20-17-10-14(2)4-5-15(17)3/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4549 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.03437	SlogP: 2.77504	Reactive groups: 0

Topological Properties
Globularity: 0.0349821	Sterimol/B1: 2.13851	Sterimol/B2: 2.89011	Sterimol/B3: 3.97677
Sterimol/B4: 7.63608	Sterimol/L: 17.6061

Surface and Volume Properties
Accessible surface: 578.138	Positive charged surface: 426.859	Negative charged surface: 151.28	Volume: 302
Hydrophobic surface: 515.114	Hydrophilic surface: 63.024

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

MMs01583983
ENAMINE-ZINC05073619