MMsINC Database Search


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MMsINC code: MMs02573050

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(CC(OC(C(=O)c1ccccc1)C)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H20O4/c1-13-9-10-17(11-14(13)2)22-12-18(20)23-15(3)19(21)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3103 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.21773	SlogP: 3.49684	Reactive groups: 1

Topological Properties
Globularity: 0.0341691	Sterimol/B1: 2.93278	Sterimol/B2: 3.07096	Sterimol/B3: 4.55118
Sterimol/B4: 5.21226	Sterimol/L: 19.4739

Surface and Volume Properties
Accessible surface: 606.223	Positive charged surface: 344.176	Negative charged surface: 262.047	Volume: 312.125
Hydrophobic surface: 508.353	Hydrophilic surface: 97.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.