MMsINC Database Search


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MMsINC code: MMs02255436

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

Oc1ccc(cc1)C(C(CC)c1cc(ccc1)C(O)=O)C(=O)C

InChI:

InChI=1/C19H20O4/c1-3-17(14-5-4-6-15(11-14)19(22)23)18(12(2)20)13-7-9-16(21)10-8-13/h4-11,17-18,21H,3H2,1-2H3,(H,22,23)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2051 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.10044	SlogP: 3.9568	Reactive groups: 0

Topological Properties
Globularity: 0.27541	Sterimol/B1: 2.49275	Sterimol/B2: 2.95844	Sterimol/B3: 5.55789
Sterimol/B4: 10.4019	Sterimol/L: 14.0076

Surface and Volume Properties
Accessible surface: 551.021	Positive charged surface: 340.127	Negative charged surface: 210.894	Volume: 307.5
Hydrophobic surface: 359.234	Hydrophilic surface: 191.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02255437
NCID-ZINC01602623