MMsINC Database Search


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MMsINC code: MMs02643705

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2cc(OCc3cc(ccc3)C)ccc2C=CC1=O

InChI:

InChI=1/C17H14O3/c1-12-3-2-4-13(9-12)11-19-15-7-5-14-6-8-17(18)20-16(14)10-15/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8072 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.0632	SlogP: 3.77262	Reactive groups: 0

Topological Properties
Globularity: 0.0708262	Sterimol/B1: 2.26548	Sterimol/B2: 2.53264	Sterimol/B3: 4.93576
Sterimol/B4: 5.07808	Sterimol/L: 16.2858

Surface and Volume Properties
Accessible surface: 508.305	Positive charged surface: 277.809	Negative charged surface: 230.496	Volume: 260.25
Hydrophobic surface: 433.601	Hydrophilic surface: 74.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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.