MMsINC Database Search


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MMsINC code: MMs01686087

Type: Tautomer
Formula: C₁₈H₂₃NO₃

SMILES:

O1c2c(cc(CC)c(O)c2)C(=CC1=O)CN1CCC(CC1)C

InChI:

InChI=1/C18H23NO3/c1-3-13-8-15-14(11-19-6-4-12(2)5-7-19)9-18(21)22-17(15)10-16(13)20/h8-10,12,20H,3-7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3504 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -4.26159	SlogP: 2.98887	Reactive groups: 0

Topological Properties
Globularity: 0.140916	Sterimol/B1: 2.50596	Sterimol/B2: 3.11082	Sterimol/B3: 4.15222
Sterimol/B4: 9.73122	Sterimol/L: 13.8037

Surface and Volume Properties
Accessible surface: 544.313	Positive charged surface: 377.151	Negative charged surface: 167.162	Volume: 302.25
Hydrophobic surface: 390.544	Hydrophilic surface: 153.769

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01686086
ENAMINE-ZINC06609616