MMsINC Database Search


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MMsINC code: MMs02282023

Type: Neutral
Formula: C₉H₈O₂

SMILES:

O(CC#C)c1ccccc1O

InChI:

InChI=1/C9H8O2/c1-2-7-11-9-6-4-3-5-8(9)10/h1,3-6,10H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0749 kcal/mol

Physical Properties
Molecular Weight: 148.161 g/mol	logS: -1.99196	SlogP: 1.40421	Reactive groups: 0

Topological Properties
Globularity: 0.0166884	Sterimol/B1: 2.27681	Sterimol/B2: 2.46894	Sterimol/B3: 3.93891
Sterimol/B4: 4.30062	Sterimol/L: 12.4222

Surface and Volume Properties
Accessible surface: 358.962	Positive charged surface: 178.32	Negative charged surface: 180.642	Volume: 150.875
Hydrophobic surface: 273.205	Hydrophilic surface: 85.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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.