MMsINC Database Search


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MMsINC code: MMs03135550

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

OC1(c2c(-c3c(cccc3)C1(O)C)cccc2)C(C(OC)=O)C

InChI:

InChI=1/C19H20O4/c1-12(17(20)23-3)19(22)16-11-7-5-9-14(16)13-8-4-6-10-15(13)18(19,2)21/h4-12,21-22H,1-3H3/t12-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.605 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.32121	SlogP: 3.1944	Reactive groups: 0

Topological Properties
Globularity: 0.212616	Sterimol/B1: 2.50134	Sterimol/B2: 5.22683	Sterimol/B3: 5.8829
Sterimol/B4: 6.03725	Sterimol/L: 13.3317

Surface and Volume Properties
Accessible surface: 492.263	Positive charged surface: 311.654	Negative charged surface: 176.999	Volume: 293.625
Hydrophobic surface: 392.754	Hydrophilic surface: 99.509

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

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.