MMsINC Database Search


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MMsINC code: MMs02695629

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO3/c1-14(22)16-8-4-9-17(12-16)21-20(23)13-24-19-11-5-7-15-6-2-3-10-18(15)19/h2-12H,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.995 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.62184	SlogP: 4.0599	Reactive groups: 0

Topological Properties
Globularity: 0.0173995	Sterimol/B1: 2.34972	Sterimol/B2: 2.90776	Sterimol/B3: 3.41849
Sterimol/B4: 6.89584	Sterimol/L: 17.3591

Surface and Volume Properties
Accessible surface: 588.04	Positive charged surface: 326.539	Negative charged surface: 250.917	Volume: 310.5
Hydrophobic surface: 498.366	Hydrophilic surface: 89.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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.