MMsINC Database Search


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MMsINC code: MMs03080320

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

OC1C(O)Cc2c(cc3c(c4c(cc3)cccc4)c2)C1O

InChI:

InChI=1/C18H16O3/c19-16-9-12-8-14-11(7-15(12)17(20)18(16)21)6-5-10-3-1-2-4-13(10)14/h1-8,16-21H,9H2/t16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9386 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.69045	SlogP: 2.39977	Reactive groups: 0

Topological Properties
Globularity: 0.0445288	Sterimol/B1: 3.16718	Sterimol/B2: 3.52042	Sterimol/B3: 3.647
Sterimol/B4: 5.91638	Sterimol/L: 14.1928

Surface and Volume Properties
Accessible surface: 489.216	Positive charged surface: 282.287	Negative charged surface: 184.787	Volume: 267.375
Hydrophobic surface: 358.382	Hydrophilic surface: 130.834

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.