MMsINC Database Search


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MMsINC code: MMs02584507

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

OC(=O)c1cc(ccc1C(=O)Nc1ccc(cc1)CCCC)C(O)=O

InChI:

InChI=1/C19H19NO5/c1-2-3-4-12-5-8-14(9-6-12)20-17(21)15-10-7-13(18(22)23)11-16(15)19(24)25/h5-11H,2-4H2,1H3,(H,20,21)(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2329 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -5.31325	SlogP: 3.67787	Reactive groups: 0

Topological Properties
Globularity: 0.0316956	Sterimol/B1: 3.49495	Sterimol/B2: 3.95747	Sterimol/B3: 4.15894
Sterimol/B4: 5.19419	Sterimol/L: 20.3276

Surface and Volume Properties
Accessible surface: 616.891	Positive charged surface: 380.959	Negative charged surface: 235.932	Volume: 321.125
Hydrophobic surface: 383.944	Hydrophilic surface: 232.947

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02584508
OTAVA-ZINC04537134