MMsINC Database Search


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MMsINC code: MMs01771774

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=CCCc1ccc(cc1)C

InChI:

InChI=1/C10H12O/c1-9-4-6-10(7-5-9)3-2-8-11/h4-8H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6701 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.8083	SlogP: 2.12649	Reactive groups: 1

Topological Properties
Globularity: 0.0594563	Sterimol/B1: 2.44474	Sterimol/B2: 3.07687	Sterimol/B3: 3.59578
Sterimol/B4: 3.6652	Sterimol/L: 12.3934

Surface and Volume Properties
Accessible surface: 366.685	Positive charged surface: 223.32	Negative charged surface: 143.365	Volume: 163.5
Hydrophobic surface: 303.247	Hydrophilic surface: 63.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.