MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01691455

Type: Tautomer
Formula: C₁₇H₂₁NO₃

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)CN1CCCCC1C

InChI:

InChI=1/C17H21NO3/c1-11-5-3-4-8-18(11)10-13-9-16(20)21-17-12(2)15(19)7-6-14(13)17/h6-7,9,11,19H,3-5,8,10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3677 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -3.55836	SlogP: 2.87742	Reactive groups: 0

Topological Properties
Globularity: 0.127542	Sterimol/B1: 3.01827	Sterimol/B2: 4.42742	Sterimol/B3: 5.12261
Sterimol/B4: 5.19588	Sterimol/L: 13.6768

Surface and Volume Properties
Accessible surface: 510.304	Positive charged surface: 346.587	Negative charged surface: 163.717	Volume: 284.5
Hydrophobic surface: 383.708	Hydrophilic surface: 126.596

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:

MMs01691454
ENAMINE-ZINC06650598