MMsINC Database Search


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MMsINC code: MMs00594786

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)ccc1C

InChI:

InChI=1/C18H15ClN2O3/c1-11-6-7-12(10-15(11)19)20-16(22)8-9-21-17(23)13-4-2-3-5-14(13)18(21)24/h2-7,10H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8964 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.70784	SlogP: 3.27322	Reactive groups: 0

Topological Properties
Globularity: 0.0290675	Sterimol/B1: 3.20281	Sterimol/B2: 3.20533	Sterimol/B3: 3.55803
Sterimol/B4: 4.7367	Sterimol/L: 19.0229

Surface and Volume Properties
Accessible surface: 583.74	Positive charged surface: 306.141	Negative charged surface: 277.599	Volume: 307.625
Hydrophobic surface: 464.954	Hydrophilic surface: 118.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.