MMsINC Database Search


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MMsINC code: MMs02336452

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(C(=CC1=O)C)c(OCc1ccccc1)cc(O)c2

InChI:

InChI=1/C17H14O4/c1-11-7-16(19)21-15-9-13(18)8-14(17(11)15)20-10-12-5-3-2-4-6-12/h2-9,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8615 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.55773	SlogP: 3.5599	Reactive groups: 0

Topological Properties
Globularity: 0.0763157	Sterimol/B1: 2.97576	Sterimol/B2: 3.59138	Sterimol/B3: 3.6973
Sterimol/B4: 7.64924	Sterimol/L: 14.3792

Surface and Volume Properties
Accessible surface: 503.135	Positive charged surface: 286.148	Negative charged surface: 216.987	Volume: 262
Hydrophobic surface: 381.244	Hydrophilic surface: 121.891

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.