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MMsINC code: MMs02670423

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)C(CC(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-12-7-9-14(10-8-12)18-16(19)11-15(17(20)21)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8249 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.64258	SlogP: 3.19202	Reactive groups: 0

Topological Properties
Globularity: 0.0576253	Sterimol/B1: 3.26814	Sterimol/B2: 3.37822	Sterimol/B3: 4.25852
Sterimol/B4: 4.56665	Sterimol/L: 17.4955

Surface and Volume Properties
Accessible surface: 549.963	Positive charged surface: 320.024	Negative charged surface: 229.939	Volume: 278.375
Hydrophobic surface: 438.617	Hydrophilic surface: 111.346

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

MMs02670424
PUBCHEM-ZINC00386841