MMsINC Database Search


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MMsINC code: MMs02194702

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

OC(=O)c1ccccc1C(=O)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C19H20O3/c1-4-19(2,3)14-11-9-13(10-12-14)17(20)15-7-5-6-8-16(15)18(21)22/h5-12H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0841 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -5.96189	SlogP: 4.3034	Reactive groups: 0

Topological Properties
Globularity: 0.136869	Sterimol/B1: 2.47329	Sterimol/B2: 3.43234	Sterimol/B3: 5.42914
Sterimol/B4: 6.21771	Sterimol/L: 14.4065

Surface and Volume Properties
Accessible surface: 536.361	Positive charged surface: 314.319	Negative charged surface: 222.041	Volume: 297
Hydrophobic surface: 377.813	Hydrophilic surface: 158.548

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

MMs02194703
NANOSIN-ZINC01504862