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MMsINC code: MMs02575409

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(C(=O)Nc1ccccc1)C)C(=O)CCc1ccccc1

InChI:

InChI=1/C18H19NO3/c1-14(18(21)19-16-10-6-3-7-11-16)22-17(20)13-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5652 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.03364	SlogP: 3.18957	Reactive groups: 1

Topological Properties
Globularity: 0.0272123	Sterimol/B1: 2.12022	Sterimol/B2: 2.92231	Sterimol/B3: 3.70298
Sterimol/B4: 7.32865	Sterimol/L: 19.1427

Surface and Volume Properties
Accessible surface: 592.241	Positive charged surface: 341.945	Negative charged surface: 250.296	Volume: 298.25
Hydrophobic surface: 499.535	Hydrophilic surface: 92.706

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

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.