MMsINC Database Search


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MMsINC code: MMs00489418

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1ccc(cc1)CC(NC(=O)C)C(OCc1ccccc1)=O

InChI:

InChI=1/C18H18FNO3/c1-13(21)20-17(11-14-7-9-16(19)10-8-14)18(22)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2678 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -4.07089	SlogP: 2.88267	Reactive groups: 0

Topological Properties
Globularity: 0.0665789	Sterimol/B1: 2.14095	Sterimol/B2: 3.44254	Sterimol/B3: 3.80511
Sterimol/B4: 9.04719	Sterimol/L: 15.9469

Surface and Volume Properties
Accessible surface: 578.779	Positive charged surface: 322.426	Negative charged surface: 256.353	Volume: 302.5
Hydrophobic surface: 511.785	Hydrophilic surface: 66.994

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.