MMsINC Database Search


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MMsINC code: MMs02467984

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(cc3OCOc3c2)C(CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H14O5/c1-19-11-4-2-10(3-5-11)12-7-17(18)22-14-8-16-15(6-13(12)14)20-9-21-16/h2-6,8,12H,7,9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3677 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.85651	SlogP: 2.8649	Reactive groups: 0

Topological Properties
Globularity: 0.137112	Sterimol/B1: 2.22495	Sterimol/B2: 3.98822	Sterimol/B3: 5.04058
Sterimol/B4: 7.77233	Sterimol/L: 13.5117

Surface and Volume Properties
Accessible surface: 505.672	Positive charged surface: 333.914	Negative charged surface: 171.759	Volume: 267.375
Hydrophobic surface: 374.206	Hydrophilic surface: 131.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.