MMsINC Database Search


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MMsINC code: MMs00056711

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C16H14O3/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11,17H,1H3/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1054 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.65194	SlogP: 3.2969	Reactive groups: 1

Topological Properties
Globularity: 0.00397658	Sterimol/B1: 2.36088	Sterimol/B2: 2.37395	Sterimol/B3: 2.38901
Sterimol/B4: 6.56484	Sterimol/L: 16.4205

Surface and Volume Properties
Accessible surface: 499.529	Positive charged surface: 288.823	Negative charged surface: 210.706	Volume: 252
Hydrophobic surface: 403.611	Hydrophilic surface: 95.918

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.