MMsINC Database Search


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MMsINC code: MMs03070230

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)-c1[nH]c2c(cccc2C)c1CC(O)=O

InChI:

InChI=1/C17H14ClNO2/c1-10-4-2-7-13-14(9-15(20)21)17(19-16(10)13)11-5-3-6-12(18)8-11/h2-8,19H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9923 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.99559	SlogP: 4.42379	Reactive groups: 0

Topological Properties
Globularity: 0.0630195	Sterimol/B1: 2.47263	Sterimol/B2: 2.70081	Sterimol/B3: 3.64014
Sterimol/B4: 8.00955	Sterimol/L: 13.9999

Surface and Volume Properties
Accessible surface: 511.556	Positive charged surface: 253.25	Negative charged surface: 254.563	Volume: 275.375
Hydrophobic surface: 419.128	Hydrophilic surface: 92.428

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03070231
PUBCHEM-ZINC03752462