MMsINC Database Search


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MMsINC code: MMs02893597

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2CC)c(c1)C(O)=O

InChI:

InChI=1/C18H14ClNO2/c1-2-11-4-3-5-14-15(18(21)22)10-16(20-17(11)14)12-6-8-13(19)9-7-12/h3-10H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5458 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -5.74798	SlogP: 4.81577	Reactive groups: 0

Topological Properties
Globularity: 0.0287222	Sterimol/B1: 2.06056	Sterimol/B2: 2.5272	Sterimol/B3: 3.45638
Sterimol/B4: 10.0136	Sterimol/L: 15.2732

Surface and Volume Properties
Accessible surface: 537.311	Positive charged surface: 257.826	Negative charged surface: 267.6	Volume: 286.125
Hydrophobic surface: 412.195	Hydrophilic surface: 125.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02893598
PUBCHEM-ZINC02525984