MMsINC Database Search


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MMsINC code: MMs00152687

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2c(CC1C(OC(=O)c1ccccc1)(C)C)cc1C=CC(Oc1c2)=O

InChI:

InChI=1/C21H18O5/c1-21(2,26-20(23)13-6-4-3-5-7-13)18-11-15-10-14-8-9-19(22)25-16(14)12-17(15)24-18/h3-10,12,18H,11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.822 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.83574	SlogP: 3.55787	Reactive groups: 0

Topological Properties
Globularity: 0.0958535	Sterimol/B1: 2.51743	Sterimol/B2: 2.72334	Sterimol/B3: 5.18439
Sterimol/B4: 8.77717	Sterimol/L: 16.8235

Surface and Volume Properties
Accessible surface: 601.358	Positive charged surface: 334.08	Negative charged surface: 267.278	Volume: 329
Hydrophobic surface: 477.201	Hydrophilic surface: 124.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.