MMsINC Database Search


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MMsINC code: MMs03547126

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

OC1C=Cc2c(ccc3c2cc2c(cccc2)c3CO)C1O

InChI:

InChI=1/C19H16O3/c20-10-17-12-4-2-1-3-11(12)9-16-13-7-8-18(21)19(22)15(13)6-5-14(16)17/h1-9,18-22H,10H2/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.983 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.10836	SlogP: 3.2683	Reactive groups: 0

Topological Properties
Globularity: 0.0498136	Sterimol/B1: 2.61102	Sterimol/B2: 3.42018	Sterimol/B3: 3.7971
Sterimol/B4: 7.45007	Sterimol/L: 14.2402

Surface and Volume Properties
Accessible surface: 508.925	Positive charged surface: 296.174	Negative charged surface: 191.173	Volume: 279.75
Hydrophobic surface: 344.403	Hydrophilic surface: 164.522

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