MMsINC Database Search


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MMsINC code: MMs02312826

Type: Neutral
Formula: C₁₅H₁₄FNO₂

SMILES:

Fc1ccc(cc1)CC(N)(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H14FNO2/c16-13-8-6-11(7-9-13)10-15(17,14(18)19)12-4-2-1-3-5-12/h1-9H,10,17H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4429 kcal/mol

Physical Properties
Molecular Weight: 259.28 g/mol	logS: -3.16999	SlogP: 2.61847	Reactive groups: 0

Topological Properties
Globularity: 0.160386	Sterimol/B1: 2.75706	Sterimol/B2: 3.37073	Sterimol/B3: 3.76548
Sterimol/B4: 5.38354	Sterimol/L: 14.5074

Surface and Volume Properties
Accessible surface: 459.527	Positive charged surface: 243.648	Negative charged surface: 215.879	Volume: 243.75
Hydrophobic surface: 359.932	Hydrophilic surface: 99.595

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

MMs02312827
NCID-ZINC01677905