MMsINC Database Search


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MMsINC code: MMs02143250

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

Oc1ccccc1C(=O)NC(=O)c1ccc(cc1)CCC

InChI:

InChI=1/C17H17NO3/c1-2-5-12-8-10-13(11-9-12)16(20)18-17(21)14-6-3-4-7-15(14)19/h3-4,6-11,19H,2,5H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7923 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.82863	SlogP: 2.91487	Reactive groups: 0

Topological Properties
Globularity: 0.015078	Sterimol/B1: 2.45892	Sterimol/B2: 3.29928	Sterimol/B3: 3.69077
Sterimol/B4: 5.57437	Sterimol/L: 17.7945

Surface and Volume Properties
Accessible surface: 538.316	Positive charged surface: 314.436	Negative charged surface: 223.88	Volume: 276.375
Hydrophobic surface: 406.311	Hydrophilic surface: 132.005

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.