MMsINC Database Search


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MMsINC code: MMs00417461

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccc(cc1)Cn1c2cc(oc2cc1C(OCC)=O)C

InChI:

InChI=1/C17H16FNO3/c1-3-21-17(20)15-9-16-14(8-11(2)22-16)19(15)10-12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1012 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.37437	SlogP: 4.17322	Reactive groups: 0

Topological Properties
Globularity: 0.0923221	Sterimol/B1: 2.7561	Sterimol/B2: 3.79	Sterimol/B3: 4.11181
Sterimol/B4: 7.19603	Sterimol/L: 14.7607

Surface and Volume Properties
Accessible surface: 515.113	Positive charged surface: 292.385	Negative charged surface: 222.728	Volume: 282.625
Hydrophobic surface: 430.995	Hydrophilic surface: 84.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.