MMsINC Database Search


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MMsINC code: MMs02549425

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)C(Nc1ccccc1C)C(O)=O

InChI:

InChI=1/C15H14ClNO2/c1-10-4-2-3-5-13(10)17-14(15(18)19)11-6-8-12(16)9-7-11/h2-9,14,17H,1H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0951 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -3.83984	SlogP: 3.98172	Reactive groups: 0

Topological Properties
Globularity: 0.111855	Sterimol/B1: 2.0082	Sterimol/B2: 3.57336	Sterimol/B3: 3.88917
Sterimol/B4: 6.72959	Sterimol/L: 14.9865

Surface and Volume Properties
Accessible surface: 500.806	Positive charged surface: 235.644	Negative charged surface: 265.162	Volume: 257.375
Hydrophobic surface: 421.151	Hydrophilic surface: 79.655

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02549426
OAKWOOD-ZINC04244726