MMsINC Database Search


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MMsINC code: MMs01511096

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(ccc1)CNC(=O)C1Oc2c(OC1)cccc2

InChI:

InChI=1/C16H14ClNO3/c17-12-5-3-4-11(8-12)9-18-16(19)15-10-20-13-6-1-2-7-14(13)21-15/h1-8,15H,9-10H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0709 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.30924	SlogP: 3.0626	Reactive groups: 0

Topological Properties
Globularity: 0.0498439	Sterimol/B1: 3.30413	Sterimol/B2: 3.8304	Sterimol/B3: 4.2929
Sterimol/B4: 4.50622	Sterimol/L: 16.7807

Surface and Volume Properties
Accessible surface: 549.08	Positive charged surface: 291.226	Negative charged surface: 257.853	Volume: 275.125
Hydrophobic surface: 480.913	Hydrophilic surface: 68.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.