MMsINC Database Search


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MMsINC code: MMs03438675

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O\1c2c(ccc(OCC)c2)C(=O)/C/1=C\C=C\c1ccccc1OC

InChI:

InChI=1/C20H18O4/c1-3-23-15-11-12-16-19(13-15)24-18(20(16)21)10-6-8-14-7-4-5-9-17(14)22-2/h4-13H,3H2,1-2H3/b8-6+,18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.026 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.48228	SlogP: 4.2663	Reactive groups: 1

Topological Properties
Globularity: 0.00399984	Sterimol/B1: 2.37844	Sterimol/B2: 2.38047	Sterimol/B3: 3.43713
Sterimol/B4: 7.19047	Sterimol/L: 19.8864

Surface and Volume Properties
Accessible surface: 613.101	Positive charged surface: 386.592	Negative charged surface: 226.509	Volume: 316.125
Hydrophobic surface: 534.619	Hydrophilic surface: 78.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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.