MMsINC Database Search


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MMsINC code: MMs00000551

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(N)C(OCC)=O

InChI:

InChI=1/C17H19NO3/c1-2-20-17(19)16(18)14-9-6-10-15(11-14)21-12-13-7-4-3-5-8-13/h3-11,16H,2,12,18H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5106 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.60346	SlogP: 3.1904	Reactive groups: 0

Topological Properties
Globularity: 0.0770246	Sterimol/B1: 2.15637	Sterimol/B2: 3.63331	Sterimol/B3: 3.74168
Sterimol/B4: 8.3117	Sterimol/L: 15.5847

Surface and Volume Properties
Accessible surface: 574.637	Positive charged surface: 359.117	Negative charged surface: 215.52	Volume: 287.875
Hydrophobic surface: 457.479	Hydrophilic surface: 117.158

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

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Ions/Tautomers related molecules: no related molecules available.