MMsINC Database Search


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MMsINC code: MMs00592033

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(ccc(OC(=O)CCc3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C19H16O4/c1-13-11-19(21)23-17-12-15(8-9-16(13)17)22-18(20)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-12H,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0413 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.15885	SlogP: 3.54707	Reactive groups: 0

Topological Properties
Globularity: 0.0191893	Sterimol/B1: 2.73021	Sterimol/B2: 2.81909	Sterimol/B3: 3.22128
Sterimol/B4: 6.42924	Sterimol/L: 18.6747

Surface and Volume Properties
Accessible surface: 568.12	Positive charged surface: 313.865	Negative charged surface: 254.255	Volume: 296
Hydrophobic surface: 467.408	Hydrophilic surface: 100.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.