MMsINC Database Search


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MMsINC code: MMs02269277

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

OC(=O)C(\C(=C\c1ccc(cc1)C)\c1ccccc1)CC(O)=O

InChI:

InChI=1/C19H18O4/c1-13-7-9-14(10-8-13)11-16(15-5-3-2-4-6-15)17(19(22)23)12-18(20)21/h2-11,17H,12H2,1H3,(H,20,21)(H,22,23)/b16-11+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5115 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.0592	SlogP: 3.71112	Reactive groups: 0

Topological Properties
Globularity: 0.168901	Sterimol/B1: 3.34672	Sterimol/B2: 4.11462	Sterimol/B3: 5.11282
Sterimol/B4: 6.2578	Sterimol/L: 15.0726

Surface and Volume Properties
Accessible surface: 544.048	Positive charged surface: 325.71	Negative charged surface: 218.338	Volume: 300.25
Hydrophobic surface: 380.353	Hydrophilic surface: 163.695

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02269278
NCID-ZINC01621321