MMsINC Database Search


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MMsINC code: MMs00461864

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O(C(=O)C)C1C2C(CC=C1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C16H14O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,18H,5H2,1H3/t10-,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.598 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.24666	SlogP: 1.8952	Reactive groups: 0

Topological Properties
Globularity: 0.128446	Sterimol/B1: 2.86434	Sterimol/B2: 3.04287	Sterimol/B3: 4.54593
Sterimol/B4: 6.4024	Sterimol/L: 14.1697

Surface and Volume Properties
Accessible surface: 479.296	Positive charged surface: 285.128	Negative charged surface: 194.168	Volume: 257.5
Hydrophobic surface: 327.071	Hydrophilic surface: 152.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.