MMsINC Database Search


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MMsINC code: MMs02271917

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O=C(C(=Cc1ccc(cc1)-c1ccccc1)C(=O)C)C

InChI:

InChI=1/C18H16O2/c1-13(19)18(14(2)20)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2892 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.97765	SlogP: 3.915	Reactive groups: 1

Topological Properties
Globularity: 0.0186023	Sterimol/B1: 2.75435	Sterimol/B2: 3.37891	Sterimol/B3: 4.04097
Sterimol/B4: 4.72273	Sterimol/L: 16.6225

Surface and Volume Properties
Accessible surface: 499.865	Positive charged surface: 242.607	Negative charged surface: 246.419	Volume: 269.375
Hydrophobic surface: 429.255	Hydrophilic surface: 70.61

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.