MMsINC Database Search


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MMsINC code: MMs02704669

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(Cc1ccccc1)C(=O)CNC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0664 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.181	SlogP: 2.73462	Reactive groups: 1

Topological Properties
Globularity: 0.0283928	Sterimol/B1: 2.84575	Sterimol/B2: 3.61616	Sterimol/B3: 3.61874
Sterimol/B4: 5.10132	Sterimol/L: 19.6735

Surface and Volume Properties
Accessible surface: 568.871	Positive charged surface: 327.691	Negative charged surface: 241.18	Volume: 282
Hydrophobic surface: 476.101	Hydrophilic surface: 92.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.