MMsINC Database Search


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MMsINC code: MMs03459504

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1C2C1c1c(ccc3c1cc1c(cccc1)c3CC)C(O)C2O

InChI:

InChI=1/C20H18O3/c1-2-11-12-6-4-3-5-10(12)9-15-13(11)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-9,17-22H,2H2,1H3/t17-,18+,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.151 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -6.11214	SlogP: 3.59417	Reactive groups: 1

Topological Properties
Globularity: 0.0730206	Sterimol/B1: 2.44284	Sterimol/B2: 2.79722	Sterimol/B3: 4.67748
Sterimol/B4: 7.99653	Sterimol/L: 14.1489

Surface and Volume Properties
Accessible surface: 523.785	Positive charged surface: 299.648	Negative charged surface: 201.295	Volume: 295
Hydrophobic surface: 396.353	Hydrophilic surface: 127.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.