MMsINC Database Search


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MMsINC code: MMs03761076

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(ccc(OC)c2)C(O)=C(C(C2CC2)c2ccccc2)C1=O

InChI:

InChI=1/C20H18O4/c1-23-14-9-10-15-16(11-14)24-20(22)18(19(15)21)17(13-7-8-13)12-5-3-2-4-6-12/h2-6,9-11,13,17,21H,7-8H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.988 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.77804	SlogP: 4.0771	Reactive groups: 0

Topological Properties
Globularity: 0.146021	Sterimol/B1: 3.25561	Sterimol/B2: 4.77461	Sterimol/B3: 4.95821
Sterimol/B4: 5.62636	Sterimol/L: 14.9237

Surface and Volume Properties
Accessible surface: 553.94	Positive charged surface: 339.682	Negative charged surface: 214.259	Volume: 307.375
Hydrophobic surface: 450.553	Hydrophilic surface: 103.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.