MMsINC Database Search


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MMsINC code: MMs03547553

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

OC1C(O)C(O)c2c(c3c(c4c(cc3)cccc4)cc2)C1O

InChI:

InChI=1/C18H16O4/c19-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16(20)18(22)17(15)21/h1-8,15-22H/t15-,16+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.996 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.42644	SlogP: 1.9862	Reactive groups: 0

Topological Properties
Globularity: 0.0459562	Sterimol/B1: 3.18992	Sterimol/B2: 3.6408	Sterimol/B3: 4.43949
Sterimol/B4: 4.5605	Sterimol/L: 14.9311

Surface and Volume Properties
Accessible surface: 489.53	Positive charged surface: 269.535	Negative charged surface: 198.666	Volume: 272
Hydrophobic surface: 328.446	Hydrophilic surface: 161.084

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.