MMsINC Database Search


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MMsINC code: MMs02585829

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OCC#N)cc(c2)C

InChI:

InChI=1/C20H17NO3/c1-13-10-17(23-9-8-21)19-14(2)16(20(22)24-18(19)11-13)12-15-6-4-3-5-7-15/h3-7,10-11H,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.443 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.84203	SlogP: 3.83257	Reactive groups: 0

Topological Properties
Globularity: 0.104527	Sterimol/B1: 2.79629	Sterimol/B2: 3.22795	Sterimol/B3: 4.68156
Sterimol/B4: 9.13966	Sterimol/L: 14.4108

Surface and Volume Properties
Accessible surface: 557.66	Positive charged surface: 324.59	Negative charged surface: 233.07	Volume: 311.5
Hydrophobic surface: 422.025	Hydrophilic surface: 135.635

Pharmacophoric Properties
Hydrogen bond donors: 0	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.