MMsINC Database Search


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MMsINC code: MMs02687506

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1C(=C\C(=C/c2cc(OC)c(O)cc2)\C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H18O4/c1-12-4-6-15(8-13(12)2)18-11-16(20(22)24-18)9-14-5-7-17(21)19(10-14)23-3/h4-11,21H,1-3H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.539 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.72661	SlogP: 3.99894	Reactive groups: 0

Topological Properties
Globularity: 0.0240435	Sterimol/B1: 2.83571	Sterimol/B2: 3.22606	Sterimol/B3: 3.47977
Sterimol/B4: 5.29426	Sterimol/L: 18.2166

Surface and Volume Properties
Accessible surface: 588.509	Positive charged surface: 373.423	Negative charged surface: 215.086	Volume: 312.625
Hydrophobic surface: 484.869	Hydrophilic surface: 103.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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.