MMsINC Database Search


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MMsINC code: MMs01628883

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O1c2c(OCC1CNC(=O)c1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C20H17NO3/c22-20(16-10-9-14-5-1-2-6-15(14)11-16)21-12-17-13-23-18-7-3-4-8-19(18)24-17/h1-11,17H,12-13H2,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1219 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.45283	SlogP: 3.4096	Reactive groups: 0

Topological Properties
Globularity: 0.0215862	Sterimol/B1: 2.80979	Sterimol/B2: 3.08722	Sterimol/B3: 3.57627
Sterimol/B4: 5.77561	Sterimol/L: 18.417

Surface and Volume Properties
Accessible surface: 583.358	Positive charged surface: 334.625	Negative charged surface: 237.662	Volume: 310.125
Hydrophobic surface: 529.228	Hydrophilic surface: 54.13

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.