MMsINC Database Search


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MMsINC code: MMs02184684

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O=C(C(Cc1ccccc1)C=O)C

InChI:

InChI=1/C11H12O2/c1-9(13)11(8-12)7-10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4054 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.54765	SlogP: 1.63317	Reactive groups: 1

Topological Properties
Globularity: 0.109858	Sterimol/B1: 3.13025	Sterimol/B2: 3.30558	Sterimol/B3: 3.82754
Sterimol/B4: 4.2619	Sterimol/L: 12.4265

Surface and Volume Properties
Accessible surface: 381.221	Positive charged surface: 212.968	Negative charged surface: 168.253	Volume: 182.375
Hydrophobic surface: 308.117	Hydrophilic surface: 73.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02184685 MDPI-ZINC04261449	MMs02184686 MDPI-ZINC04261449	MMs02184688 MDPI-ZINC04261449
MMs02184687 MDPI-ZINC04261449