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MMsINC code: MMs00847488

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C18H17NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-4,6,8-10,16H,5,7,11H2,(H,19,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2994 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.16917	SlogP: 3.28767	Reactive groups: 0

Topological Properties
Globularity: 0.119695	Sterimol/B1: 2.35851	Sterimol/B2: 2.68355	Sterimol/B3: 4.59869
Sterimol/B4: 6.88887	Sterimol/L: 13.9701

Surface and Volume Properties
Accessible surface: 521.641	Positive charged surface: 315.815	Negative charged surface: 205.826	Volume: 282.125
Hydrophobic surface: 414.34	Hydrophilic surface: 107.301

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00847489
CHEMDIV-ZINC00261277