MMsINC Database Search


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MMsINC code: MMs02064151

Type: Neutral
Formula: C₂₀H₁₄O₅

SMILES:

O1c2c(cc(OC(=O)C)c(c2)C)C(=CC1=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C20H14O5/c1-11-7-18-14(9-17(11)23-12(2)21)15(10-20(22)25-18)19-8-13-5-3-4-6-16(13)24-19/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3642 kcal/mol

Physical Properties
Molecular Weight: 334.327 g/mol	logS: -6.66073	SlogP: 3.83451	Reactive groups: 0

Topological Properties
Globularity: 0.0574135	Sterimol/B1: 2.93081	Sterimol/B2: 4.015	Sterimol/B3: 6.06154
Sterimol/B4: 7.03653	Sterimol/L: 14.8181

Surface and Volume Properties
Accessible surface: 566.541	Positive charged surface: 306.692	Negative charged surface: 255.275	Volume: 306.125
Hydrophobic surface: 456.829	Hydrophilic surface: 109.712

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.