MMsINC Database Search


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MMsINC code: MMs01706441

Type: Tautomer
Formula: C₁₈H₂₃NO₃

SMILES:

O1c2c(cc(CC)c(O)c2)C(=CC1=O)CN1CC(CCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2666 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.94814	SlogP: 2.98887	Reactive groups: 0

Topological Properties
Globularity: 0.12129	Sterimol/B1: 2.54824	Sterimol/B2: 3.10721	Sterimol/B3: 4.2173
Sterimol/B4: 9.83554	Sterimol/L: 13.4572

Surface and Volume Properties
Accessible surface: 542.669	Positive charged surface: 372.816	Negative charged surface: 169.853	Volume: 302.875
Hydrophobic surface: 389.345	Hydrophilic surface: 153.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01706440
ENAMINE-ZINC06851610