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MMsINC code: MMs02125319

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

Oc1cc(cc(O)c1)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3095 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.17321	SlogP: 2.9738	Reactive groups: 0

Topological Properties
Globularity: 0.00529149	Sterimol/B1: 2.14551	Sterimol/B2: 2.21571	Sterimol/B3: 2.96575
Sterimol/B4: 5.28225	Sterimol/L: 14.9014

Surface and Volume Properties
Accessible surface: 460.852	Positive charged surface: 255.854	Negative charged surface: 204.998	Volume: 220.75
Hydrophobic surface: 305.61	Hydrophilic surface: 155.242

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02125320
LOPAC-ZINC00006787