MMsINC Database Search


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MMsINC code: MMs00854026

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C21H18O4/c1-4-15-12(2)16-9-17-18(13-6-5-7-14(8-13)23-3)11-24-19(17)10-20(16)25-21(15)22/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1043 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -7.55566	SlogP: 5.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0491001	Sterimol/B1: 2.13759	Sterimol/B2: 2.31013	Sterimol/B3: 4.92577
Sterimol/B4: 7.37443	Sterimol/L: 16.7824

Surface and Volume Properties
Accessible surface: 581.564	Positive charged surface: 349.797	Negative charged surface: 226.366	Volume: 323
Hydrophobic surface: 482.991	Hydrophilic surface: 98.573

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.