MMsINC Database Search


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MMsINC code: MMs02310547

Type: Neutral
Formula: C₁₅H₂₃NO₄

SMILES:

O(C(=O)CCCc1ccccc1N(CCO)CCO)C

InChI:

InChI=1/C15H23NO4/c1-20-15(19)8-4-6-13-5-2-3-7-14(13)16(9-11-17)10-12-18/h2-3,5,7,17-18H,4,6,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.314 kcal/mol

Physical Properties
Molecular Weight: 281.352 g/mol	logS: -1.4341	SlogP: 0.97327	Reactive groups: 1

Topological Properties
Globularity: 0.183299	Sterimol/B1: 4.13551	Sterimol/B2: 4.23848	Sterimol/B3: 4.80312
Sterimol/B4: 6.29213	Sterimol/L: 13.8664

Surface and Volume Properties
Accessible surface: 525.521	Positive charged surface: 407.418	Negative charged surface: 118.103	Volume: 284.875
Hydrophobic surface: 413.329	Hydrophilic surface: 112.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.