MMsINC Database Search


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MMsINC code: MMs02659314

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O(C)c1cc2c(cc1C(Oc1cc(C)c(cc1)C)=O)cccc2

InChI:

InChI=1/C20H18O3/c1-13-8-9-17(10-14(13)2)23-20(21)18-11-15-6-4-5-7-16(15)12-19(18)22-3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.519 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -6.37504	SlogP: 4.68444	Reactive groups: 0

Topological Properties
Globularity: 0.0540673	Sterimol/B1: 3.23665	Sterimol/B2: 4.81659	Sterimol/B3: 5.30353
Sterimol/B4: 5.80691	Sterimol/L: 17.0228

Surface and Volume Properties
Accessible surface: 567.268	Positive charged surface: 352.125	Negative charged surface: 205.469	Volume: 306.625
Hydrophobic surface: 538.113	Hydrophilic surface: 29.155

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.