MMsINC Database Search


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MMsINC code: MMs03191337

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

Oc1ccc(cc1)\C=C(\C(OC)=O)/c1ccccc1

InChI:

InChI=1/C16H14O3/c1-19-16(18)15(13-5-3-2-4-6-13)11-12-7-9-14(17)10-8-12/h2-11,17H,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4417 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.68797	SlogP: 3.1058	Reactive groups: 0

Topological Properties
Globularity: 0.105905	Sterimol/B1: 2.1983	Sterimol/B2: 3.35105	Sterimol/B3: 3.68578
Sterimol/B4: 7.28369	Sterimol/L: 14.8449

Surface and Volume Properties
Accessible surface: 492.33	Positive charged surface: 319.324	Negative charged surface: 173.006	Volume: 250.375
Hydrophobic surface: 426.721	Hydrophilic surface: 65.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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.