MMsINC Database Search


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MMsINC code: MMs01181876

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

o1c2c(cc1C(=O)N(CC1CCOC1)CC(C)C)cccc2

InChI:

InChI=1/C18H23NO3/c1-13(2)10-19(11-14-7-8-21-12-14)18(20)17-9-15-5-3-4-6-16(15)22-17/h3-6,9,13-14H,7-8,10-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6992 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -4.3236	SlogP: 3.5675	Reactive groups: 0

Topological Properties
Globularity: 0.0672373	Sterimol/B1: 2.20688	Sterimol/B2: 2.46906	Sterimol/B3: 3.8035
Sterimol/B4: 8.00289	Sterimol/L: 15.7005

Surface and Volume Properties
Accessible surface: 538.29	Positive charged surface: 369.133	Negative charged surface: 163.215	Volume: 306.375
Hydrophobic surface: 468.774	Hydrophilic surface: 69.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.