MMsINC Database Search


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MMsINC code: MMs01584791

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1c(cccc1C)C)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-13-6-5-7-14(2)20(13)22-19(24)12-26-21(25)17-10-15-8-3-4-9-16(15)11-18(17)23/h3-11,23H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.689 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.59991	SlogP: 3.95774	Reactive groups: 0

Topological Properties
Globularity: 0.0490722	Sterimol/B1: 2.32275	Sterimol/B2: 3.70538	Sterimol/B3: 5.85512
Sterimol/B4: 6.53513	Sterimol/L: 17.8631

Surface and Volume Properties
Accessible surface: 616.312	Positive charged surface: 359.853	Negative charged surface: 247.192	Volume: 334.25
Hydrophobic surface: 510.568	Hydrophilic surface: 105.744

Pharmacophoric Properties
Hydrogen bond donors: 2	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.