MMsINC Database Search


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MMsINC code: MMs00001233

Type: Neutral
Formula: C₁₅H₁₄FNO₃

SMILES:

Fc1ccc(cc1Oc1ccccc1)C(N)CC(O)=O

InChI:

InChI=1/C15H14FNO3/c16-12-7-6-10(13(17)9-15(18)19)8-14(12)20-11-4-2-1-3-5-11/h1-8,13H,9,17H2,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3865 kcal/mol

Physical Properties
Molecular Weight: 275.279 g/mol	logS: -3.00525	SlogP: 3.188	Reactive groups: 0

Topological Properties
Globularity: 0.13079	Sterimol/B1: 3.17915	Sterimol/B2: 3.61738	Sterimol/B3: 3.6324
Sterimol/B4: 7.57593	Sterimol/L: 12.0899

Surface and Volume Properties
Accessible surface: 495.313	Positive charged surface: 280.141	Negative charged surface: 215.172	Volume: 251.25
Hydrophobic surface: 352.028	Hydrophilic surface: 143.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.