MMsINC Database Search


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MMsINC code: MMs02005583

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)c1ccccc1C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C16H15NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9502 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.31341	SlogP: 3.19947	Reactive groups: 0

Topological Properties
Globularity: 0.0554823	Sterimol/B1: 3.18893	Sterimol/B2: 3.88269	Sterimol/B3: 4.12327
Sterimol/B4: 5.84727	Sterimol/L: 16.4435

Surface and Volume Properties
Accessible surface: 512.363	Positive charged surface: 302.846	Negative charged surface: 209.517	Volume: 261.5
Hydrophobic surface: 376.46	Hydrophilic surface: 135.903

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02005584
IFLAB-ZINC03865064