MMsINC Database Search


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MMsINC code: MMs01736117

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O1c2cc(OCc3ccc(cc3)C=C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C21H18O3/c1-2-14-6-8-15(9-7-14)13-23-16-10-11-18-17-4-3-5-19(17)21(22)24-20(18)12-16/h2,6-12H,1,3-5,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7651 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -6.4465	SlogP: 5.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0352614	Sterimol/B1: 2.57952	Sterimol/B2: 4.17343	Sterimol/B3: 4.4777
Sterimol/B4: 4.72213	Sterimol/L: 19.7203

Surface and Volume Properties
Accessible surface: 590.134	Positive charged surface: 337.717	Negative charged surface: 252.417	Volume: 313.125
Hydrophobic surface: 480.906	Hydrophilic surface: 109.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.