MMsINC Database Search


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MMsINC code: MMs01608316

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

Oc1cc(O)ccc1\C=C\C(=O)c1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C21H16O3/c22-16-9-6-13(20(24)12-16)8-11-19(23)17-10-7-15-5-4-14-2-1-3-18(17)21(14)15/h1-3,6-12,22,24H,4-5H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.027 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -5.96329	SlogP: 4.24564	Reactive groups: 1

Topological Properties
Globularity: 0.00582956	Sterimol/B1: 2.27765	Sterimol/B2: 2.54071	Sterimol/B3: 2.5504
Sterimol/B4: 7.20522	Sterimol/L: 17.18

Surface and Volume Properties
Accessible surface: 563.644	Positive charged surface: 312	Negative charged surface: 240.574	Volume: 305.375
Hydrophobic surface: 442.249	Hydrophilic surface: 121.395

Pharmacophoric Properties
Hydrogen bond donors: 2	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.