MMsINC Database Search


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MMsINC code: MMs01738083

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(cccc2)C(O)C1C1=CC(Oc2c1c(cc(C)c2C)C)=O

InChI:

InChI=1/C20H18O4/c1-10-8-11(2)17-14(9-16(21)24-19(17)12(10)3)20-18(22)13-6-4-5-7-15(13)23-20/h4-9,18,20,22H,1-3H3/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.485 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.65348	SlogP: 3.50436	Reactive groups: 0

Topological Properties
Globularity: 0.0644236	Sterimol/B1: 2.88293	Sterimol/B2: 3.60403	Sterimol/B3: 3.85131
Sterimol/B4: 7.42374	Sterimol/L: 15.8071

Surface and Volume Properties
Accessible surface: 542.895	Positive charged surface: 299.902	Negative charged surface: 242.992	Volume: 302.625
Hydrophobic surface: 435.969	Hydrophilic surface: 106.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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.