MMsINC Database Search


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MMsINC code: MMs03343576

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(Cc1ccccc1)CC(O)CN(C)C1CCCCC1

InChI:

InChI=1/C17H27NO2/c1-18(16-10-6-3-7-11-16)12-17(19)14-20-13-15-8-4-2-5-9-15/h2,4-5,8-9,16-17,19H,3,6-7,10-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8976 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -2.66757	SlogP: 3.095	Reactive groups: 0

Topological Properties
Globularity: 0.044802	Sterimol/B1: 1.98135	Sterimol/B2: 3.20413	Sterimol/B3: 3.71776
Sterimol/B4: 6.25836	Sterimol/L: 18.4592

Surface and Volume Properties
Accessible surface: 575.72	Positive charged surface: 428.464	Negative charged surface: 147.256	Volume: 300.75
Hydrophobic surface: 524.015	Hydrophilic surface: 51.705

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

MMs03343577
PUBCHEM-ZINC05674908