MMsINC Database Search


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MMsINC code: MMs02230059

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O(C(CC)C)C(=O)CC(N1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H27NO2/c1-3-15(2)21-18(20)14-17(16-10-6-4-7-11-16)19-12-8-5-9-13-19/h4,6-7,10-11,15,17H,3,5,8-9,12-14H2,1-2H3/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5534 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -3.15676	SlogP: 4.0409	Reactive groups: 1

Topological Properties
Globularity: 0.114594	Sterimol/B1: 2.21872	Sterimol/B2: 5.23583	Sterimol/B3: 5.23942
Sterimol/B4: 6.1313	Sterimol/L: 14.8152

Surface and Volume Properties
Accessible surface: 567.618	Positive charged surface: 415.675	Negative charged surface: 151.942	Volume: 312.375
Hydrophobic surface: 512.301	Hydrophilic surface: 55.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs02230060
NCID-ZINC01569410