MMsINC Database Search


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MMsINC code: MMs02366703

Type: Neutral
Formula: C₁₁H₂₁NO₃

SMILES:

O(CC)C(=O)NCC1CCC(CC1)CO

InChI:

InChI=1/C11H21NO3/c1-2-15-11(14)12-7-9-3-5-10(8-13)6-4-9/h9-10,13H,2-8H2,1H3,(H,12,14)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.31457 kcal/mol

Physical Properties
Molecular Weight: 215.293 g/mol	logS: -1.07318	SlogP: 1.5312	Reactive groups: 0

Topological Properties
Globularity: 0.0983553	Sterimol/B1: 3.36928	Sterimol/B2: 3.71948	Sterimol/B3: 3.9731
Sterimol/B4: 4.84251	Sterimol/L: 14.2239

Surface and Volume Properties
Accessible surface: 459.91	Positive charged surface: 361.962	Negative charged surface: 97.9489	Volume: 222.75
Hydrophobic surface: 328.777	Hydrophilic surface: 131.133

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