MMsINC Database Search


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MMsINC code: MMs02181515

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O=C1C2C(CC3=C(C2)CC=CC3)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-4,7-8,15-16H,5-6,9-10H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3097 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -3.13958	SlogP: 3.7384	Reactive groups: 0

Topological Properties
Globularity: 0.0310082	Sterimol/B1: 2.84871	Sterimol/B2: 3.05068	Sterimol/B3: 3.66224
Sterimol/B4: 5.04892	Sterimol/L: 14.6124

Surface and Volume Properties
Accessible surface: 471.331	Positive charged surface: 308.039	Negative charged surface: 163.293	Volume: 258.25
Hydrophobic surface: 370.862	Hydrophilic surface: 100.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.