MMsINC Database Search


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MMsINC code: MMs03507069

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

OC(C)c1cc2c3c4c(cc(cc4ccc3c1)C(O)C)cc2

InChI:

InChI=1/C20H18O2/c1-11(21)17-7-13-3-5-15-9-18(12(2)22)10-16-6-4-14(8-17)19(13)20(15)16/h3-12,21-22H,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1174 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -6.66648	SlogP: 4.8816	Reactive groups: 0

Topological Properties
Globularity: 0.0362653	Sterimol/B1: 2.17272	Sterimol/B2: 4.10906	Sterimol/B3: 4.64609
Sterimol/B4: 5.14764	Sterimol/L: 16.2862

Surface and Volume Properties
Accessible surface: 527.095	Positive charged surface: 305.574	Negative charged surface: 188.104	Volume: 290.75
Hydrophobic surface: 393.653	Hydrophilic surface: 133.442

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