MMsINC Database Search


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MMsINC code: MMs02324356

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

O(C(C)c1ccc(cc1)C=C)C(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H18O2/c1-3-16-8-10-17(11-9-16)15(2)23-21(22)20-13-12-18-6-4-5-7-19(18)14-20/h3-15H,1H2,2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4357 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.83629	SlogP: 5.4963	Reactive groups: 0

Topological Properties
Globularity: 0.0418373	Sterimol/B1: 2.15128	Sterimol/B2: 2.28343	Sterimol/B3: 4.90699
Sterimol/B4: 7.08356	Sterimol/L: 18.0057

Surface and Volume Properties
Accessible surface: 589.994	Positive charged surface: 297.718	Negative charged surface: 279.3	Volume: 312.375
Hydrophobic surface: 500.517	Hydrophilic surface: 89.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.