MMsINC Database Search


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MMsINC code: MMs00504085

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

o1cccc1Cn1c2c(cc(O)c3c2cccc3)c(C(OCC)=O)c1C

InChI:

InChI=1/C21H19NO4/c1-3-25-21(24)19-13(2)22(12-14-7-6-10-26-14)20-16-9-5-4-8-15(16)18(23)11-17(19)20/h4-11,23H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7494 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.62652	SlogP: 4.89292	Reactive groups: 0

Topological Properties
Globularity: 0.0939243	Sterimol/B1: 2.72351	Sterimol/B2: 4.30153	Sterimol/B3: 5.71764
Sterimol/B4: 6.37181	Sterimol/L: 15.1424

Surface and Volume Properties
Accessible surface: 599.165	Positive charged surface: 336.135	Negative charged surface: 247.638	Volume: 334.5
Hydrophobic surface: 482.579	Hydrophilic surface: 116.586

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.