MMsINC Database Search


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MMsINC code: MMs02294299

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

Oc1ccccc1C(=O)\C=C\C=C\c1ccccc1

InChI:

InChI=1/C17H14O2/c18-16(15-11-5-7-13-17(15)19)12-6-4-10-14-8-2-1-3-9-14/h1-13,19H/b10-4+,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5749 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.73428	SlogP: 3.8445	Reactive groups: 1

Topological Properties
Globularity: 0.000977769	Sterimol/B1: 2.11136	Sterimol/B2: 2.22282	Sterimol/B3: 3.55531
Sterimol/B4: 4.91691	Sterimol/L: 17.0758

Surface and Volume Properties
Accessible surface: 520.764	Positive charged surface: 260.642	Negative charged surface: 260.122	Volume: 254.75
Hydrophobic surface: 448.32	Hydrophilic surface: 72.444

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.