MMsINC Database Search


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MMsINC code: MMs02843270

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

OC1C(O)Cc2c(cc3c4c5c(ccc24)cccc5cc3)C1O

InChI:

InChI=1/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.063 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -6.01983	SlogP: 2.99077	Reactive groups: 0

Topological Properties
Globularity: 0.0355174	Sterimol/B1: 2.98579	Sterimol/B2: 3.56235	Sterimol/B3: 4.36666
Sterimol/B4: 5.68443	Sterimol/L: 14.8569

Surface and Volume Properties
Accessible surface: 496.483	Positive charged surface: 273.688	Negative charged surface: 189.58	Volume: 285
Hydrophobic surface: 372.851	Hydrophilic surface: 123.632

Pharmacophoric Properties
Hydrogen bond donors: 3	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.