MMsINC Database Search


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MMsINC code: MMs03135552

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)=142.605 kcal/mol

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

Topological Properties
Globularity: 0.376869	Sterimol/B1: 2.70163	Sterimol/B2: 3.06047	Sterimol/B3: 6.30706
Sterimol/B4: 7.17963	Sterimol/L: 12.6931

Surface and Volume Properties
Accessible surface: 500.748	Positive charged surface: 326.764	Negative charged surface: 172.867	Volume: 297
Hydrophobic surface: 404.837	Hydrophilic surface: 95.911

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.