MMsINC Database Search


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MMsINC code: MMs02629378

Type: Neutral
Formula: C₁₈H₁₃ClO₃

SMILES:

Clc1c2c(C(=O)C3C(CC=CC3)C2=O)c(O)c2c1cccc2

InChI:

InChI=1/C18H13ClO3/c19-15-9-5-1-2-6-10(9)17(21)14-13(15)16(20)11-7-3-4-8-12(11)18(14)22/h1-6,11-12,21H,7-8H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2918 kcal/mol

Physical Properties
Molecular Weight: 312.752 g/mol	logS: -4.32522	SlogP: 4.1602	Reactive groups: 0

Topological Properties
Globularity: 0.0199347	Sterimol/B1: 2.8668	Sterimol/B2: 3.03117	Sterimol/B3: 3.92093
Sterimol/B4: 5.83382	Sterimol/L: 14.7023

Surface and Volume Properties
Accessible surface: 484.92	Positive charged surface: 267.06	Negative charged surface: 206.788	Volume: 272.375
Hydrophobic surface: 371.415	Hydrophilic surface: 113.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.