MMsINC Database Search


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MMsINC code: MMs00806990

Type: Neutral
Formula: C₁₈H₂₉NO₃

SMILES:

O(CCC)c1ccccc1OCCOCCN1CCCCC1

InChI:

InChI=1/C18H29NO3/c1-2-13-21-17-8-4-5-9-18(17)22-16-15-20-14-12-19-10-6-3-7-11-19/h4-5,8-9H,2-3,6-7,10-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8129 kcal/mol

Physical Properties
Molecular Weight: 307.434 g/mol	logS: -2.8093	SlogP: 3.3567	Reactive groups: 0

Topological Properties
Globularity: 0.12164	Sterimol/B1: 2.48847	Sterimol/B2: 4.29553	Sterimol/B3: 4.5139
Sterimol/B4: 9.47867	Sterimol/L: 16.151

Surface and Volume Properties
Accessible surface: 648.326	Positive charged surface: 515.46	Negative charged surface: 132.866	Volume: 328.25
Hydrophobic surface: 612.641	Hydrophilic surface: 35.685

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

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

MMs00806991
CHEMBRIDGE-ZINC04869150