MMsINC Database Search


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MMsINC code: MMs02674684

Type: Neutral
Formula: C₁₄H₁₀O₂

SMILES:

O=C1C2=C(CC=CC2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H10O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6709 kcal/mol

Physical Properties
Molecular Weight: 210.232 g/mol	logS: -3.08704	SlogP: 2.7122	Reactive groups: 1

Topological Properties
Globularity: 0.0216908	Sterimol/B1: 2.29464	Sterimol/B2: 2.79733	Sterimol/B3: 3.69169
Sterimol/B4: 5.07256	Sterimol/L: 12.1892

Surface and Volume Properties
Accessible surface: 395.656	Positive charged surface: 230.426	Negative charged surface: 165.231	Volume: 200.75
Hydrophobic surface: 293.722	Hydrophilic surface: 101.934

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.