MMsINC Database Search


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MMsINC code: MMs02263484

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(Cc1ccccc1)C(=O)NC1C=CCCC1C=O

InChI:

InChI=1/C15H17NO3/c17-10-13-8-4-5-9-14(13)16-15(18)19-11-12-6-2-1-3-7-12/h1-3,5-7,9-10,13-14H,4,8,11H2,(H,16,18)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2733 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.44866	SlogP: 2.7129	Reactive groups: 1

Topological Properties
Globularity: 0.0864772	Sterimol/B1: 2.36037	Sterimol/B2: 4.30326	Sterimol/B3: 4.95083
Sterimol/B4: 5.08529	Sterimol/L: 15.3057

Surface and Volume Properties
Accessible surface: 509.723	Positive charged surface: 312.495	Negative charged surface: 197.228	Volume: 254.25
Hydrophobic surface: 379.115	Hydrophilic surface: 130.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.