MMsINC Database Search


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MMsINC code: MMs03539035

Type: Neutral
Formula: C₂₀H₃₁NO₃

SMILES:

Oc1ccc(cc1)CCNC1CCCC1CCCCCCC(O)=O

InChI:

InChI=1/C20H31NO3/c22-18-12-10-16(11-13-18)14-15-21-19-8-5-7-17(19)6-3-1-2-4-9-20(23)24/h10-13,17,19,21-22H,1-9,14-15H2,(H,23,24)/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4139 kcal/mol

Physical Properties
Molecular Weight: 333.472 g/mol	logS: -3.48234	SlogP: 4.11817	Reactive groups: 0

Topological Properties
Globularity: 0.0281806	Sterimol/B1: 3.15674	Sterimol/B2: 3.21661	Sterimol/B3: 3.30208
Sterimol/B4: 8.74716	Sterimol/L: 21.404

Surface and Volume Properties
Accessible surface: 683.095	Positive charged surface: 496.563	Negative charged surface: 186.532	Volume: 352.875
Hydrophobic surface: 519.621	Hydrophilic surface: 163.474

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.