MMsINC Database Search


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MMsINC code: MMs02256006

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1cc(O)c(cc1C(=O)c1ccccc1)CN(C)C

InChI:

InChI=1/C16H17NO3/c1-17(2)10-12-8-13(15(19)9-14(12)18)16(20)11-6-4-3-5-7-11/h3-9,18-19H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8572 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.60524	SlogP: 2.6568	Reactive groups: 0

Topological Properties
Globularity: 0.122904	Sterimol/B1: 2.68611	Sterimol/B2: 3.9255	Sterimol/B3: 4.10603
Sterimol/B4: 6.23018	Sterimol/L: 14.4648

Surface and Volume Properties
Accessible surface: 501.318	Positive charged surface: 338.491	Negative charged surface: 162.827	Volume: 267.125
Hydrophobic surface: 383.294	Hydrophilic surface: 118.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules

MMs02256007
NCID-ZINC01603305