MMsINC Database Search


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MMsINC code: MMs01618787

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C18H23NO3/c1-12-5-3-4-6-16(12)19-18(20)9-13-11-22-17-10-14(21-2)7-8-15(13)17/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,19,20)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0379 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -4.7611	SlogP: 3.67877	Reactive groups: 0

Topological Properties
Globularity: 0.0779653	Sterimol/B1: 2.15191	Sterimol/B2: 2.45789	Sterimol/B3: 5.212
Sterimol/B4: 7.51014	Sterimol/L: 16.6866

Surface and Volume Properties
Accessible surface: 569.157	Positive charged surface: 405.333	Negative charged surface: 160.876	Volume: 301.5
Hydrophobic surface: 498.809	Hydrophilic surface: 70.348

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.