MMsINC Database Search


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MMsINC code: MMs03067318

Type: Ionized
Formula: C₁₈H₁₅ClNO₃-

SMILES:

Clc1c2[nH]c(-c3ccccc3OCC)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C18H16ClNO3/c1-2-23-15-9-4-3-6-12(15)17-13(10-16(21)22)11-7-5-8-14(19)18(11)20-17/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8715 kcal/mol

Physical Properties
Molecular Weight: 328.775 g/mol	logS: -5.47316	SlogP: 3.17937	Reactive groups: 0

Topological Properties
Globularity: 0.154448	Sterimol/B1: 2.2428	Sterimol/B2: 2.52829	Sterimol/B3: 5.70122
Sterimol/B4: 9.4013	Sterimol/L: 13.8622

Surface and Volume Properties
Accessible surface: 534.649	Positive charged surface: 264.89	Negative charged surface: 265.285	Volume: 303.5
Hydrophobic surface: 423.07	Hydrophilic surface: 111.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03067317
PUBCHEM-ZINC03742402