MMsINC Database Search


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MMsINC code: MMs02225871

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

Oc1c(cc(cc1CC)C=C1C(=O)c2c(cccc2)C1=O)CC

InChI:

InChI=1/C20H18O3/c1-3-13-9-12(10-14(4-2)18(13)21)11-17-19(22)15-7-5-6-8-16(15)20(17)23/h5-11,21H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8271 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.41628	SlogP: 3.97954	Reactive groups: 1

Topological Properties
Globularity: 0.098389	Sterimol/B1: 2.09199	Sterimol/B2: 2.12011	Sterimol/B3: 5.54421
Sterimol/B4: 8.18353	Sterimol/L: 15.4421

Surface and Volume Properties
Accessible surface: 553.175	Positive charged surface: 334.986	Negative charged surface: 218.189	Volume: 305.875
Hydrophobic surface: 414.207	Hydrophilic surface: 138.968

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

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.