MMsINC Database Search


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MMsINC code: MMs03076363

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)cc2CC(CC(=O)c12)C

InChI:

InChI=1/C20H16O5/c1-9-6-10-8-13(22)17-18(15(10)12(21)7-9)19(23)11-4-3-5-14(25-2)16(11)20(17)24/h3-5,8-9,22H,6-7H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.065 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -4.97457	SlogP: 2.94117	Reactive groups: 0

Topological Properties
Globularity: 0.0150852	Sterimol/B1: 2.72331	Sterimol/B2: 3.03317	Sterimol/B3: 4.57361
Sterimol/B4: 5.62653	Sterimol/L: 16.0387

Surface and Volume Properties
Accessible surface: 530.008	Positive charged surface: 369.496	Negative charged surface: 160.512	Volume: 300.25
Hydrophobic surface: 394.871	Hydrophilic surface: 135.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.